N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline

C16H25BrN2 — CID 81321069

IUPACN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline
SMILESCC1CC(C)(C)CCC1(CN)Nc1cccc(Br)c1
InChIInChI=1S/C16H25BrN2/c1-12-10-15(2,3)7-8-16(12,11-18)19-14-6-4-5-13(17)9-14/h4-6,9,12,19H,7-8,10-11,18H2,1-3H3
InChIKeyGLSFHHBIGQPVFS-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.40
Rot. Bonds3

About N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline

N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline (PubChem CID 81321069) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline
PubChem CID81321069
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline
SMILESCC1CC(C)(C)CCC1(CN)Nc1cccc(Br)c1
InChIInChI=1S/C16H25BrN2/c1-12-10-15(2,3)7-8-16(12,11-18)19-14-6-4-5-13(17)9-14/h4-6,9,12,19H,7-8,10-11,18H2,1-3H3
InChIKeyGLSFHHBIGQPVFS-UHFFFAOYSA-N
XLogP4.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline
CID 81321624
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-bromoaniline
CID 65376853
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline
CID 107619544
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline
CID 82757790
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-3-methoxyaniline
CID 106663198
(1-anilino-2,4,4-trimethylcyclohexyl)methanol
CID 81313938
[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
CID 82717334
[2,4,4-trimethyl-1-(3-methylanilino)cyclopentyl]methanol
CID 106664005
4-(aminomethyl)-N-(3-bromophenyl)thian-4-amine
CID 65378527
[1-(3-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735363
N-[1-(aminomethyl)-2,3-dimethylcyclohexyl]-3-methylaniline
CID 65378408
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline
CID 106663283

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline?
The IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline (CID 81321069) is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline.
What is the SMILES notation for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline?
The canonical SMILES for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline is CC1CC(C)(C)CCC1(CN)Nc1cccc(Br)c1.
What is the InChIKey of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline?
The InChIKey is GLSFHHBIGQPVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-12-10-15(2,3)7-8-16(12,11-18)19-14-6-4-5-13(17)9-14/h4-6,9,12,19H,7-8,10-11,18H2,1-3H3.
What are the key properties of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline?
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline has a molecular weight of 325.29 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline is sourced from PubChem (CID 81321069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).