1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine

C11H17ClN2 — CID 83960586

IUPAC1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine
SMILESCCC(N)CNCc1ccc(Cl)cc1
InChIInChI=1S/C11H17ClN2/c1-2-11(13)8-14-7-9-3-5-10(12)6-4-9/h3-6,11,14H,2,7-8,13H2,1H3
InChIKeyVKZOYLISINEYOH-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.17
Rot. Bonds5

About 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine

1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine (PubChem CID 83960586) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine
PubChem CID83960586
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine
SMILESCCC(N)CNCc1ccc(Cl)cc1
InChIInChI=1S/C11H17ClN2/c1-2-11(13)8-14-7-9-3-5-10(12)6-4-9/h3-6,11,14H,2,7-8,13H2,1H3
InChIKeyVKZOYLISINEYOH-UHFFFAOYSA-N
XLogP2.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068
1-[(4-chlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17290383
1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
CID 83957273
1-(4-chlorophenyl)-N'-[(4-chlorophenyl)methyl]-N,N-diethylethane-1,2-diamine
CID 110826506
3-N-[(4-propylphenyl)methyl]propane-1,2,3-triamine
CID 115119666
N-[[4-(4-chlorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63553296
N"-[(4-chlorophenyl)methyl]methanetriamine
CID 143471410
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
1-(4-chlorophenyl)-N,N-diethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 110826249
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
1-N-[(4-fluorophenyl)methyl]hexane-1,2-diamine
CID 83960594

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine?
The IUPAC name of 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine (CID 83960586) is 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine.
What is the SMILES notation for 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine?
The canonical SMILES for 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine is CCC(N)CNCc1ccc(Cl)cc1.
What is the InChIKey of 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine?
The InChIKey is VKZOYLISINEYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-2-11(13)8-14-7-9-3-5-10(12)6-4-9/h3-6,11,14H,2,7-8,13H2,1H3.
What are the key properties of 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine?
1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine has a molecular weight of 212.72 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-chlorophenyl)methyl]butane-1,2-diamine is sourced from PubChem (CID 83960586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).