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

C16H24BrClN2 — CID 107619544

IUPACN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline
SMILESCC1CC(C)(C)CCC1(CN)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H24BrClN2/c1-11-9-15(2,3)6-7-16(11,10-19)20-12-4-5-13(17)14(18)8-12/h4-5,8,11,20H,6-7,9-10,19H2,1-3H3
InChIKeyZCQDYIZMMADNMH-UHFFFAOYSA-N
MW359.74 g/mol
LogP5.06
Rot. Bonds3

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

N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline (PubChem CID 107619544) has the molecular formula C16H24BrClN2 and a molecular weight of 359.74 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline
PubChem CID107619544
Molecular FormulaC16H24BrClN2
Molecular Weight359.74 g/mol
Exact Mass358.08
IUPAC NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline
SMILESCC1CC(C)(C)CCC1(CN)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H24BrClN2/c1-11-9-15(2,3)6-7-16(11,10-19)20-12-4-5-13(17)14(18)8-12/h4-5,8,11,20H,6-7,9-10,19H2,1-3H3
InChIKeyZCQDYIZMMADNMH-UHFFFAOYSA-N
XLogP5.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.74
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline
CID 81321069
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline
CID 81321624
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-2-bromo-5-methylaniline
CID 82757790
[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol
CID 106664028
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-chloro-4-methylaniline
CID 113445292
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-1,2-dimethylpiperidin-4-amine
CID 107619601
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
CID 107619654
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-methylaniline
CID 106663199
3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
CID 107619641
3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 107619476
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-bromoaniline
CID 65376853
(1-anilino-2,4,4-trimethylcyclohexyl)methanol
CID 81313938

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline?
The IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline (CID 107619544) is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline.
What is the SMILES notation for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline?
The canonical SMILES for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline is CC1CC(C)(C)CCC1(CN)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline?
The InChIKey is ZCQDYIZMMADNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2/c1-11-9-15(2,3)6-7-16(11,10-19)20-12-4-5-13(17)14(18)8-12/h4-5,8,11,20H,6-7,9-10,19H2,1-3H3.
What are the key properties of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline?
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline has a molecular weight of 359.74 g/mol, XLogP of 5.06, 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]-4-bromo-3-chloroaniline is sourced from PubChem (CID 107619544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).