5-benzyl-2-chloroaniline

C13H12ClN — CID 39243776

IUPAC5-benzyl-2-chloroaniline
SMILESNc1cc(Cc2ccccc2)ccc1Cl
InChIInChI=1S/C13H12ClN/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2
InChIKeyBQJNHFAKSGKIAT-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.51
Rot. Bonds2

About 5-benzyl-2-chloroaniline

5-benzyl-2-chloroaniline (PubChem CID 39243776) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 5-benzyl-2-chloroaniline.

Molecular Properties

Compound Name5-benzyl-2-chloroaniline
PubChem CID39243776
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name5-benzyl-2-chloroaniline
SMILESNc1cc(Cc2ccccc2)ccc1Cl
InChIInChI=1S/C13H12ClN/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2
InChIKeyBQJNHFAKSGKIAT-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

4-(4-benzylphenyl)-2-chloroaniline
CID 107607804
2-chloro-5-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 65485068
2-[(2-amino-5-benzylphenyl)diselanyl]-4-benzylaniline
CID 10052449
5-benzyl-2-chloropyridin-3-amine
CID 115031060
4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 19812010
2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 43587699
4-benzyl-2-(3-chloro-4-fluorophenyl)aniline
CID 19381138
5-benzyl-2-nitroaniline
CID 166873369
2-amino-5-benzylbenzoic acid
CID 23538086
phenyl(113C)methylbenzene
CID 11194569
2-chloro-5-[(2,5-dimethylphenyl)methyl]aniline
CID 39349080
5-benzyl-2-pyrrolidin-1-ylaniline
CID 39356087

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-chloroaniline?
The IUPAC name of 5-benzyl-2-chloroaniline (CID 39243776) is 5-benzyl-2-chloroaniline.
What is the SMILES notation for 5-benzyl-2-chloroaniline?
The canonical SMILES for 5-benzyl-2-chloroaniline is Nc1cc(Cc2ccccc2)ccc1Cl.
What is the InChIKey of 5-benzyl-2-chloroaniline?
The InChIKey is BQJNHFAKSGKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2.
What are the key properties of 5-benzyl-2-chloroaniline?
5-benzyl-2-chloroaniline 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 5-benzyl-2-chloroaniline is sourced from PubChem (CID 39243776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).