(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride

C60H76BBr2Cl4N7O6 — CID 158597822

IUPAC(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccncc2)c1.CC(C)(C)OC(=O)NCc1cccc(Br)c1.CC1(C)OB(c2ccncc2)OC1(C)C.Cl.Cl.ClCCl.NCc1cccc(-c2ccncc2)c1.NCc1cccc(Br)c1
InChIInChI=1S/C17H20N2O2.C12H16BrNO2.C12H12N2.C11H16BNO2.C7H8BrN.CH2Cl2.2ClH/c1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;8-7-3-1-2-6(4-7)5-9;2-1-3;;/h4-11H,12H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,15);1-8H,9,13H2;5-8H,1-4H3;1-4H,5,9H2;1H2;2*1H
InChIKeySDOXBHVRCZRHQT-UHFFFAOYSA-N
MW1303.74 g/mol
LogP15.01
Rot. Bonds9

About (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride

(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride (PubChem CID 158597822) has the molecular formula C60H76BBr2Cl4N7O6 and a molecular weight of 1303.74 g/mol. Its IUPAC name is (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride.

Molecular Properties

Compound Name(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride
PubChem CID158597822
Molecular FormulaC60H76BBr2Cl4N7O6
Molecular Weight1303.74 g/mol
Exact Mass1299.31
IUPAC Name(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccncc2)c1.CC(C)(C)OC(=O)NCc1cccc(Br)c1.CC1(C)OB(c2ccncc2)OC1(C)C.Cl.Cl.ClCCl.NCc1cccc(-c2ccncc2)c1.NCc1cccc(Br)c1
InChIInChI=1S/C17H20N2O2.C12H16BrNO2.C12H12N2.C11H16BNO2.C7H8BrN.CH2Cl2.2ClH/c1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;8-7-3-1-2-6(4-7)5-9;2-1-3;;/h4-11H,12H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,15);1-8H,9,13H2;5-8H,1-4H3;1-4H,5,9H2;1H2;2*1H
InChIKeySDOXBHVRCZRHQT-UHFFFAOYSA-N
XLogP15.01
TPSA185.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.74
LogP ≤ 515.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
CID 158865690
2-bromopyridine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-(3-pyridin-2-ylphenyl)ethanamine
CID 157459112
Azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 157584619
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-4-ylphenyl)ethanamine
CID 158340824
Potassium;3-[3-[3-(3-bromophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;hydride;3-[3-[3-(3-pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
CID 158926644
5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride
CID 159082600
Potassium;3-[3-[3-(3-bromophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;hydride;methane;3-[3-[3-(3-pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
CID 159141738
3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 159944101
Azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 159991283
4-bromo-3-methylpyridine;tert-butyl N-[2-(3-bromophenyl)propan-2-yl]carbamate;tert-butyl N-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]carbamate;carbanide;hypoboric acid;2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-amine;palladium(2+);hydrochloride
CID 160398794
3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine
CID 160786304
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 160808879

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride?
The IUPAC name of (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride (CID 158597822) is (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride.
What is the SMILES notation for (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride?
The canonical SMILES for (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride is CC(C)(C)OC(=O)NCc1cccc(-c2ccncc2)c1.CC(C)(C)OC(=O)NCc1cccc(Br)c1.CC1(C)OB(c2ccncc2)OC1(C)C.Cl.Cl.ClCCl.NCc1cccc(-c2ccncc2)c1.NCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride?
The InChIKey is SDOXBHVRCZRHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C12H16BrNO2.C12H12N2.C11H16BNO2.C7H8BrN.CH2Cl2.2ClH/c1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;8-7-3-1-2-6(4-7)5-9;2-1-3;;/h4-11H,12H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,15);1-8H,9,13H2;5-8H,1-4H3;1-4H,5,9H2;1H2;2*1H.
What are the key properties of (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride?
(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride has a molecular weight of 1303.74 g/mol, XLogP of 15.01, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride is sourced from PubChem (CID 158597822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).