N-[(3-chlorophenyl)methyl]aniline

C13H12ClN — CID 580814

IUPACN-[(3-chlorophenyl)methyl]aniline
SMILESClc1cccc(CNc2ccccc2)c1
InChIInChI=1S/C13H12ClN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9,15H,10H2
InChIKeyNZAGCIXBVXNSST-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.95
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]aniline

N-[(3-chlorophenyl)methyl]aniline (PubChem CID 580814) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]aniline
PubChem CID580814
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC NameN-[(3-chlorophenyl)methyl]aniline
SMILESClc1cccc(CNc2ccccc2)c1
InChIInChI=1S/C13H12ClN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9,15H,10H2
InChIKeyNZAGCIXBVXNSST-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-[(3-chlorophenyl)methyl]aniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]aniline (CID 580814) is N-[(3-chlorophenyl)methyl]aniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]aniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]aniline is Clc1cccc(CNc2ccccc2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]aniline?
The InChIKey is NZAGCIXBVXNSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9,15H,10H2.
What are the key properties of N-[(3-chlorophenyl)methyl]aniline?
N-[(3-chlorophenyl)methyl]aniline 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-[(3-chlorophenyl)methyl]aniline is sourced from PubChem (CID 580814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).