1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine

C17H27ClN2 — CID 64747023

IUPAC1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(CN)(N(C)Cc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C17H27ClN2/c1-13-8-9-17(12-19,10-14(13)2)20(3)11-15-4-6-16(18)7-5-15/h4-7,13-14H,8-12,19H2,1-3H3
InChIKeyKBUWZTUUIJYJRF-UHFFFAOYSA-N
MW294.87 g/mol
LogP3.93
Rot. Bonds4

About 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine

1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine (PubChem CID 64747023) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine
PubChem CID64747023
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(CN)(N(C)Cc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C17H27ClN2/c1-13-8-9-17(12-19,10-14(13)2)20(3)11-15-4-6-16(18)7-5-15/h4-7,13-14H,8-12,19H2,1-3H3
InChIKeyKBUWZTUUIJYJRF-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine (CID 64747023) is 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine is CC1CCC(CN)(N(C)Cc2ccc(Cl)cc2)CC1C.
What is the InChIKey of 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine?
The InChIKey is KBUWZTUUIJYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-13-8-9-17(12-19,10-14(13)2)20(3)11-15-4-6-16(18)7-5-15/h4-7,13-14H,8-12,19H2,1-3H3.
What are the key properties of 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine?
1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine has a molecular weight of 294.87 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N,3,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64747023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).