N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline

C21H35N2+ — CID 171384563

IUPACN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline
SMILESC[NH+]1CCCCC1CCN(CC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H34N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h3,6-7,13-14,19-20H,2,4-5,8-12,15-18H2,1H3/p+1
InChIKeyQKTUQJBZJGHDHE-UHFFFAOYSA-O
MW315.52 g/mol
LogP3.53
Rot. Bonds6

About N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline

N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline (PubChem CID 171384563) has the molecular formula C21H35N2+ and a molecular weight of 315.52 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline
PubChem CID171384563
Molecular FormulaC21H35N2+
Molecular Weight315.52 g/mol
Exact Mass315.28
IUPAC NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline
SMILESC[NH+]1CCCCC1CCN(CC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H34N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h3,6-7,13-14,19-20H,2,4-5,8-12,15-18H2,1H3/p+1
InChIKeyQKTUQJBZJGHDHE-UHFFFAOYSA-O
XLogP3.53
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline?
The IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline (CID 171384563) is N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline?
The canonical SMILES for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline is C[NH+]1CCCCC1CCN(CC1CCCCC1)c1ccccc1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline?
The InChIKey is QKTUQJBZJGHDHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H34N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h3,6-7,13-14,19-20H,2,4-5,8-12,15-18H2,1H3/p+1.
What are the key properties of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline?
N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline has a molecular weight of 315.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]aniline is sourced from PubChem (CID 171384563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).