2-[(4-chlorophenyl)methyl]aniline

C13H12ClN — CID 18412139

IUPAC2-[(4-chlorophenyl)methyl]aniline
SMILESNc1ccccc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8H,9,15H2
InChIKeyINOAGNRJOCDRTA-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.51
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]aniline

2-[(4-chlorophenyl)methyl]aniline (PubChem CID 18412139) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]aniline
PubChem CID18412139
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name2-[(4-chlorophenyl)methyl]aniline
SMILESNc1ccccc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8H,9,15H2
InChIKeyINOAGNRJOCDRTA-UHFFFAOYSA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
2-[(4-ethylphenyl)methyl]aniline
CID 11572028
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
methanamine;2-[(4-phenylphenyl)methyl]aniline
CID 144956661
2-[(4-chlorophenyl)methyl]-3-methylaniline
CID 70469771
4-amino-3-[(4-chlorophenyl)methyl]phenol
CID 105493763
4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
acetic acid;2-benzylaniline
CID 174872932
2-[(5-chlorothiophen-3-yl)methyl]aniline
CID 12750563
2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline
CID 114790905
1-chloro-4-[(2-ethenylphenyl)methyl]benzene
CID 21218414
2-[(2R)-2-(4-chlorophenyl)-2-(methylamino)ethyl]aniline
CID 125466322

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]aniline?
The IUPAC name of 2-[(4-chlorophenyl)methyl]aniline (CID 18412139) is 2-[(4-chlorophenyl)methyl]aniline.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]aniline?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]aniline is Nc1ccccc1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]aniline?
The InChIKey is INOAGNRJOCDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8H,9,15H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]aniline?
2-[(4-chlorophenyl)methyl]aniline has a molecular weight of 217.70 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]aniline is sourced from PubChem (CID 18412139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).