(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine

C39H48BBr2N5O4 — CID 162229307

IUPAC(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
SMILESC[C@H](N)c1cccc(-c2cccnc2)c1.C[C@H](N)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C13H18BrNO2.C13H14N2.C8H10BrN.C5H6BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-4-2-5-12(8-11)13-6-3-7-15-9-13;1-6(10)7-3-2-4-8(9)5-7;8-6(9)5-2-1-3-7-4-5/h5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;2-6H,10H2,1H3;1-4,8-9H/t9-;10-;6-;/m000./s1
InChIKeyZVEUUKSBANCYIF-ZUIQSWJXSA-N
MW821.46 g/mol
LogP8.03
Rot. Bonds6

About (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine

(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine (PubChem CID 162229307) has the molecular formula C39H48BBr2N5O4 and a molecular weight of 821.46 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
PubChem CID162229307
Molecular FormulaC39H48BBr2N5O4
Molecular Weight821.46 g/mol
Exact Mass819.22
IUPAC Name(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
SMILESC[C@H](N)c1cccc(-c2cccnc2)c1.C[C@H](N)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C13H18BrNO2.C13H14N2.C8H10BrN.C5H6BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-4-2-5-12(8-11)13-6-3-7-15-9-13;1-6(10)7-3-2-4-8(9)5-7;8-6(9)5-2-1-3-7-4-5/h5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;2-6H,10H2,1H3;1-4,8-9H/t9-;10-;6-;/m000./s1
InChIKeyZVEUUKSBANCYIF-ZUIQSWJXSA-N
XLogP8.03
TPSA156.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.46
LogP ≤ 58.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
CID 157358188
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
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157742798
tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate
CID 157951978
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine
CID 158289115
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-4-ylphenyl)ethanamine
CID 158340824
(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
3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate
CID 158669302
N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate
CID 158674456

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine (CID 162229307) is (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine is C[C@H](N)c1cccc(-c2cccnc2)c1.C[C@H](N)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1cccnc1.
What is the InChIKey of (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
The InChIKey is ZVEUUKSBANCYIF-ZUIQSWJXSA-N. The full InChI is InChI=1S/C13H18BrNO2.C13H14N2.C8H10BrN.C5H6BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-4-2-5-12(8-11)13-6-3-7-15-9-13;1-6(10)7-3-2-4-8(9)5-7;8-6(9)5-2-1-3-7-4-5/h5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;2-6H,10H2,1H3;1-4,8-9H/t9-;10-;6-;/m000./s1.
What are the key properties of (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine has a molecular weight of 821.46 g/mol, XLogP of 8.03, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine is sourced from PubChem (CID 162229307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).