N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline

C17H27BrN2 — CID 82757790

IUPACN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NC2(CN)CCC(C)(C)CC2C)c1
InChIInChI=1S/C17H27BrN2/c1-12-5-6-14(18)15(9-12)20-17(11-19)8-7-16(3,4)10-13(17)2/h5-6,9,13,20H,7-8,10-11,19H2,1-4H3
InChIKeyCSHSKPOTJZDBRG-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.71
Rot. Bonds3

About N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline

N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline (PubChem CID 82757790) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline
PubChem CID82757790
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NC2(CN)CCC(C)(C)CC2C)c1
InChIInChI=1S/C17H27BrN2/c1-12-5-6-14(18)15(9-12)20-17(11-19)8-7-16(3,4)10-13(17)2/h5-6,9,13,20H,7-8,10-11,19H2,1-4H3
InChIKeyCSHSKPOTJZDBRG-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline 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)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline
CID 107619544
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-2-methylthian-3-amine
CID 82757267
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline
CID 81321069
1-(aminomethyl)-N,2,4,4-tetramethylcyclohexan-1-amine
CID 81321065
4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine
CID 82757875
N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline
CID 82757523
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine
CID 82762289
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-methylaniline
CID 106663199
7-(aminomethyl)-N-(2-bromo-5-methylphenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-amine
CID 82761437
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 82757178
4-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1-propylpiperidin-4-amine
CID 82761608

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline?
The IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline (CID 82757790) is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline.
What is the SMILES notation for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline?
The canonical SMILES for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline is Cc1ccc(Br)c(NC2(CN)CCC(C)(C)CC2C)c1.
What is the InChIKey of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline?
The InChIKey is CSHSKPOTJZDBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-12-5-6-14(18)15(9-12)20-17(11-19)8-7-16(3,4)10-13(17)2/h5-6,9,13,20H,7-8,10-11,19H2,1-4H3.
What are the key properties of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline?
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline has a molecular weight of 339.32 g/mol, XLogP of 4.71, 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]-2-bromo-5-methylaniline is sourced from PubChem (CID 82757790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).