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

C17H28N2 — CID 81321624

IUPACN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline
SMILESCc1cccc(NC2(CN)CCC(C)(C)CC2C)c1
InChIInChI=1S/C17H28N2/c1-13-6-5-7-15(10-13)19-17(12-18)9-8-16(3,4)11-14(17)2/h5-7,10,14,19H,8-9,11-12,18H2,1-4H3
InChIKeyJHLWTEDURAIBLS-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.95
Rot. Bonds3

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

N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline (PubChem CID 81321624) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline
PubChem CID81321624
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC NameN-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline
SMILESCc1cccc(NC2(CN)CCC(C)(C)CC2C)c1
InChIInChI=1S/C17H28N2/c1-13-6-5-7-15(10-13)19-17(12-18)9-8-16(3,4)11-14(17)2/h5-7,10,14,19H,8-9,11-12,18H2,1-4H3
InChIKeyJHLWTEDURAIBLS-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.95
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]-2-bromo-5-methylaniline
CID 82757790
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline
CID 107619544
[2,4,4-trimethyl-1-(3-methylanilino)cyclopentyl]methanol
CID 106664005
N-[1-(aminomethyl)-2,3-dimethylcyclohexyl]-3-methylaniline
CID 65378408
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-3-methoxyaniline
CID 106663198
(1-anilino-2,4,4-trimethylcyclohexyl)methanol
CID 81313938
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-methylaniline
CID 106663199
N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methylaniline
CID 65379249
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-bromoaniline
CID 65376853
N-[1-(aminomethyl)-3-ethoxycyclobutyl]-3-methylaniline
CID 106822170
[2,3-dimethyl-1-(3-methylanilino)cyclohexyl]methanol
CID 64754408

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline?
The IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline (CID 81321624) is N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline.
What is the SMILES notation for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline?
The canonical SMILES for N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline is Cc1cccc(NC2(CN)CCC(C)(C)CC2C)c1.
What is the InChIKey of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline?
The InChIKey is JHLWTEDURAIBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-13-6-5-7-15(10-13)19-17(12-18)9-8-16(3,4)11-14(17)2/h5-7,10,14,19H,8-9,11-12,18H2,1-4H3.
What are the key properties of N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline?
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline has a molecular weight of 260.43 g/mol, XLogP of 3.95, 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-methylaniline is sourced from PubChem (CID 81321624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).