N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline

C17H27ClN2 — CID 107429079

IUPACN-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline
SMILESCC(C)CC1CCCC(CN)(Nc2cccc(Cl)c2)C1
InChIInChI=1S/C17H27ClN2/c1-13(2)9-14-5-4-8-17(11-14,12-19)20-16-7-3-6-15(18)10-16/h3,6-7,10,13-14,20H,4-5,8-9,11-12,19H2,1-2H3
InChIKeyHLWBFZDZGCLGNJ-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.69
Rot. Bonds5

About N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline

N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline (PubChem CID 107429079) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline
PubChem CID107429079
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC NameN-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline
SMILESCC(C)CC1CCCC(CN)(Nc2cccc(Cl)c2)C1
InChIInChI=1S/C17H27ClN2/c1-13(2)9-14-5-4-8-17(11-14,12-19)20-16-7-3-6-15(18)10-16/h3,6-7,10,13-14,20H,4-5,8-9,11-12,19H2,1-2H3
InChIKeyHLWBFZDZGCLGNJ-UHFFFAOYSA-N
XLogP4.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline?
The IUPAC name of N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline (CID 107429079) is N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline.
What is the SMILES notation for N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline?
The canonical SMILES for N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline is CC(C)CC1CCCC(CN)(Nc2cccc(Cl)c2)C1.
What is the InChIKey of N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline?
The InChIKey is HLWBFZDZGCLGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-13(2)9-14-5-4-8-17(11-14,12-19)20-16-7-3-6-15(18)10-16/h3,6-7,10,13-14,20H,4-5,8-9,11-12,19H2,1-2H3.
What are the key properties of N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline?
N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline has a molecular weight of 294.87 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline is sourced from PubChem (CID 107429079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).