N-(azepan-4-ylmethyl)-2-chloroaniline

C13H19ClN2 — CID 84700952

IUPACN-(azepan-4-ylmethyl)-2-chloroaniline
SMILESClc1ccccc1NCC1CCCNCC1
InChIInChI=1S/C13H19ClN2/c14-12-5-1-2-6-13(12)16-10-11-4-3-8-15-9-7-11/h1-2,5-6,11,15-16H,3-4,7-10H2
InChIKeyNQWUFJLWTAAKDV-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.14
Rot. Bonds3

About N-(azepan-4-ylmethyl)-2-chloroaniline

N-(azepan-4-ylmethyl)-2-chloroaniline (PubChem CID 84700952) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is N-(azepan-4-ylmethyl)-2-chloroaniline.

Molecular Properties

Compound NameN-(azepan-4-ylmethyl)-2-chloroaniline
PubChem CID84700952
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC NameN-(azepan-4-ylmethyl)-2-chloroaniline
SMILESClc1ccccc1NCC1CCCNCC1
InChIInChI=1S/C13H19ClN2/c14-12-5-1-2-6-13(12)16-10-11-4-3-8-15-9-7-11/h1-2,5-6,11,15-16H,3-4,7-10H2
InChIKeyNQWUFJLWTAAKDV-UHFFFAOYSA-N
XLogP3.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(cyclopentylmethyl)aniline
CID 61344994
2-chloro-5-fluoro-N-(piperidin-4-ylmethyl)aniline
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3-chloro-1-N-(cyclobutylmethyl)benzene-1,2-diamine
CID 104834099
3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine
CID 104834104
N-(piperidin-3-ylmethyl)-2-pyrrolidin-1-ylaniline
CID 80553691
2-(ethoxymethyl)-N-(piperidin-4-ylmethyl)aniline
CID 79707928
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
CID 80553558
2-tert-butyl-N-(piperidin-3-ylmethyl)aniline
CID 79018960
N-(piperidin-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 62313468
4-chloro-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 79018794
N-(piperidin-3-ylmethyl)-2-propoxyaniline
CID 80553333
2,4-dichloro-N-(cyclobutylmethyl)aniline
CID 65458024

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-ylmethyl)-2-chloroaniline?
The IUPAC name of N-(azepan-4-ylmethyl)-2-chloroaniline (CID 84700952) is N-(azepan-4-ylmethyl)-2-chloroaniline.
What is the SMILES notation for N-(azepan-4-ylmethyl)-2-chloroaniline?
The canonical SMILES for N-(azepan-4-ylmethyl)-2-chloroaniline is Clc1ccccc1NCC1CCCNCC1.
What is the InChIKey of N-(azepan-4-ylmethyl)-2-chloroaniline?
The InChIKey is NQWUFJLWTAAKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c14-12-5-1-2-6-13(12)16-10-11-4-3-8-15-9-7-11/h1-2,5-6,11,15-16H,3-4,7-10H2.
What are the key properties of N-(azepan-4-ylmethyl)-2-chloroaniline?
N-(azepan-4-ylmethyl)-2-chloroaniline has a molecular weight of 238.76 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-ylmethyl)-2-chloroaniline is sourced from PubChem (CID 84700952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).