N-benzyl-3-chloroaniline

C13H12ClN — CID 11506782

IUPACN-benzyl-3-chloroaniline
SMILESClc1cccc(NCc2ccccc2)c1
InChIInChI=1S/C13H12ClN/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2
InChIKeyNQIJQQDDQDHYJK-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.95
Rot. Bonds3

About N-benzyl-3-chloroaniline

N-benzyl-3-chloroaniline (PubChem CID 11506782) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is N-benzyl-3-chloroaniline.

Molecular Properties

Compound NameN-benzyl-3-chloroaniline
PubChem CID11506782
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC NameN-benzyl-3-chloroaniline
SMILESClc1cccc(NCc2ccccc2)c1
InChIInChI=1S/C13H12ClN/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2
InChIKeyNQIJQQDDQDHYJK-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloroaniline?
The IUPAC name of N-benzyl-3-chloroaniline (CID 11506782) is N-benzyl-3-chloroaniline.
What is the SMILES notation for N-benzyl-3-chloroaniline?
The canonical SMILES for N-benzyl-3-chloroaniline is Clc1cccc(NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-chloroaniline?
The InChIKey is NQIJQQDDQDHYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2.
What are the key properties of N-benzyl-3-chloroaniline?
N-benzyl-3-chloroaniline has a molecular weight of 217.70 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloroaniline is sourced from PubChem (CID 11506782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).