(4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride

C24H34Br2Cl2N2O4 — CID 157169700

IUPAC(4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride
SMILESCC(C)COC(=O)Cl.CC(C)COC(=O)NCc1ccc(Br)cc1.Cl.NCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2.C7H8BrN.C5H9ClO2.ClH/c1-9(2)8-16-12(15)14-7-10-3-5-11(13)6-4-10;8-7-3-1-6(5-9)2-4-7;1-4(2)3-8-5(6)7;/h3-6,9H,7-8H2,1-2H3,(H,14,15);1-4H,5,9H2;4H,3H2,1-2H3;1H
InChIKeySGOVOJUDHRNWKJ-UHFFFAOYSA-N
MW645.26 g/mol
LogP7.68
Rot. Bonds7

About (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride

(4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride (PubChem CID 157169700) has the molecular formula C24H34Br2Cl2N2O4 and a molecular weight of 645.26 g/mol. Its IUPAC name is (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride.

Molecular Properties

Compound Name(4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride
PubChem CID157169700
Molecular FormulaC24H34Br2Cl2N2O4
Molecular Weight645.26 g/mol
Exact Mass642.03
IUPAC Name(4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride
SMILESCC(C)COC(=O)Cl.CC(C)COC(=O)NCc1ccc(Br)cc1.Cl.NCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2.C7H8BrN.C5H9ClO2.ClH/c1-9(2)8-16-12(15)14-7-10-3-5-11(13)6-4-10;8-7-3-1-6(5-9)2-4-7;1-4(2)3-8-5(6)7;/h3-6,9H,7-8H2,1-2H3,(H,14,15);1-4H,5,9H2;4H,3H2,1-2H3;1H
InChIKeySGOVOJUDHRNWKJ-UHFFFAOYSA-N
XLogP7.68
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.26
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 55079122
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302
2-hydroxyethyl N-[(4-bromophenyl)methyl]carbamate
CID 79345643
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
CID 108899439
2-methylpropyl N-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]carbamate
CID 91749297
2-methylpropyl N-(1H-pyrazol-4-ylmethyl)carbamate
CID 61004410
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
2-methylpropyl N-[1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 123797558

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride?
The IUPAC name of (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride (CID 157169700) is (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride.
What is the SMILES notation for (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride?
The canonical SMILES for (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride is CC(C)COC(=O)Cl.CC(C)COC(=O)NCc1ccc(Br)cc1.Cl.NCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride?
The InChIKey is SGOVOJUDHRNWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2.C7H8BrN.C5H9ClO2.ClH/c1-9(2)8-16-12(15)14-7-10-3-5-11(13)6-4-10;8-7-3-1-6(5-9)2-4-7;1-4(2)3-8-5(6)7;/h3-6,9H,7-8H2,1-2H3,(H,14,15);1-4H,5,9H2;4H,3H2,1-2H3;1H.
What are the key properties of (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride?
(4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride has a molecular weight of 645.26 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride is sourced from PubChem (CID 157169700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).