4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine

C15H23BrN2 — CID 130201997

IUPAC4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
SMILESC[C@@H]1C[C@H](Nc2cc(Br)ccc2N)CC(C)(C)C1
InChIInChI=1S/C15H23BrN2/c1-10-6-12(9-15(2,3)8-10)18-14-7-11(16)4-5-13(14)17/h4-5,7,10,12,18H,6,8-9,17H2,1-3H3/t10-,12+/m1/s1
InChIKeyJYJKDBGFNNZXDV-PWSUYJOCSA-N
MW311.27 g/mol
LogP4.66
Rot. Bonds2

About 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine

4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine (PubChem CID 130201997) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
PubChem CID130201997
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
SMILESC[C@@H]1C[C@H](Nc2cc(Br)ccc2N)CC(C)(C)C1
InChIInChI=1S/C15H23BrN2/c1-10-6-12(9-15(2,3)8-10)18-14-7-11(16)4-5-13(14)17/h4-5,7,10,12,18H,6,8-9,17H2,1-3H3/t10-,12+/m1/s1
InChIKeyJYJKDBGFNNZXDV-PWSUYJOCSA-N
XLogP4.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
4-(ethoxymethoxy)-2-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118311113
4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine
CID 64732067
methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118311068
methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 160757381
3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43722809
2,5-dichloro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63418656
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
CID 118310740
2,6-dibromo-4-methyl-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63425329
methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
CID 118318649

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine (CID 130201997) is 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine is C[C@@H]1C[C@H](Nc2cc(Br)ccc2N)CC(C)(C)C1.
What is the InChIKey of 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine?
The InChIKey is JYJKDBGFNNZXDV-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-10-6-12(9-15(2,3)8-10)18-14-7-11(16)4-5-13(14)17/h4-5,7,10,12,18H,6,8-9,17H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine?
4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine has a molecular weight of 311.27 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine is sourced from PubChem (CID 130201997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).