trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine

C19H23BrN2 — CID 134926263

IUPACtrans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine
SMILESCN(c1cccc(Br)c1)[C@@H]1CCCC[C@H]1Nc1ccccc1
InChIInChI=1S/C19H23BrN2/c1-22(17-11-7-8-15(20)14-17)19-13-6-5-12-18(19)21-16-9-3-2-4-10-16/h2-4,7-11,14,18-19,21H,5-6,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyHWAJYLWEDZTEAV-RTBURBONSA-N
MW359.31 g/mol
LogP5.31
Rot. Bonds4

About trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine (PubChem CID 134926263) has the molecular formula C19H23BrN2 and a molecular weight of 359.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine
PubChem CID134926263
Molecular FormulaC19H23BrN2
Molecular Weight359.31 g/mol
Exact Mass358.10
IUPAC Nametrans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine
SMILESCN(c1cccc(Br)c1)[C@@H]1CCCC[C@H]1Nc1ccccc1
InChIInChI=1S/C19H23BrN2/c1-22(17-11-7-8-15(20)14-17)19-13-6-5-12-18(19)21-16-9-3-2-4-10-16/h2-4,7-11,14,18-19,21H,5-6,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyHWAJYLWEDZTEAV-RTBURBONSA-N
XLogP5.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine
CID 12024701
2-N-(4-bromophenyl)-1-N,1-N-dimethylcycloheptane-1,2-diamine
CID 20556386
3-bromo-N-(2-phenylcyclohexyl)aniline
CID 43762869
cis-(1R,2S)-1-N,2-N-diphenylcyclohexane-1,2-diamine
CID 142660752
2-(3-bromoanilino)cyclohexan-1-ol
CID 60884414
trans-(1R,2R)-2-(3-bromoanilino)cyclopentan-1-ol
CID 102733003
N-(2-tert-butylcyclohexyl)aniline
CID 43100698
N-(3-bromophenyl)-N'-methyl-N'-(2-methylcyclohexyl)ethane-1,2-diamine
CID 63504280
4-bromo-N-(2-phenylcyclohexyl)aniline
CID 43762754
3-[methyl-(2-methylcyclohexyl)amino]phenol
CID 139614787
3-bromo-N-iodo-N-phenylaniline
CID 143818011
4-chloro-N-[(1R,2R)-2-(N,3-dimethylanilino)cyclohexyl]benzenesulfonamide
CID 98467664

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine (CID 134926263) is trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine is CN(c1cccc(Br)c1)[C@@H]1CCCC[C@H]1Nc1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine?
The InChIKey is HWAJYLWEDZTEAV-RTBURBONSA-N. The full InChI is InChI=1S/C19H23BrN2/c1-22(17-11-7-8-15(20)14-17)19-13-6-5-12-18(19)21-16-9-3-2-4-10-16/h2-4,7-11,14,18-19,21H,5-6,12-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine has a molecular weight of 359.31 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(3-bromophenyl)-2-N-methyl-1-N-phenylcyclohexane-1,2-diamine is sourced from PubChem (CID 134926263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).