1-N-(3-chlorophenyl)butane-1,2-diamine

C10H15ClN2 — CID 83944476

IUPAC1-N-(3-chlorophenyl)butane-1,2-diamine
SMILESCCC(N)CNc1cccc(Cl)c1
InChIInChI=1S/C10H15ClN2/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h3-6,9,13H,2,7,12H2,1H3
InChIKeyWTNZZYFQWRMBTB-UHFFFAOYSA-N
MW198.70 g/mol
LogP2.49
Rot. Bonds4

About 1-N-(3-chlorophenyl)butane-1,2-diamine

1-N-(3-chlorophenyl)butane-1,2-diamine (PubChem CID 83944476) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 1-N-(3-chlorophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chlorophenyl)butane-1,2-diamine
PubChem CID83944476
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name1-N-(3-chlorophenyl)butane-1,2-diamine
SMILESCCC(N)CNc1cccc(Cl)c1
InChIInChI=1S/C10H15ClN2/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h3-6,9,13H,2,7,12H2,1H3
InChIKeyWTNZZYFQWRMBTB-UHFFFAOYSA-N
XLogP2.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-N-(3,4-dimethylphenyl)butane-1,2-diamine
CID 83961425
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5-(3-chlorophenyl)nonane-3,7-diamine
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CID 54806636
1-(3-chloroanilino)-3-ethoxypropan-2-ol
CID 63932337
2-(3-chloroanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60897560
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
1-N-(3-chlorophenyl)-2-methylpropane-1,2-diamine;hydrochloride
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(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chlorophenyl)butane-1,2-diamine?
The IUPAC name of 1-N-(3-chlorophenyl)butane-1,2-diamine (CID 83944476) is 1-N-(3-chlorophenyl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(3-chlorophenyl)butane-1,2-diamine?
The canonical SMILES for 1-N-(3-chlorophenyl)butane-1,2-diamine is CCC(N)CNc1cccc(Cl)c1.
What is the InChIKey of 1-N-(3-chlorophenyl)butane-1,2-diamine?
The InChIKey is WTNZZYFQWRMBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h3-6,9,13H,2,7,12H2,1H3.
What are the key properties of 1-N-(3-chlorophenyl)butane-1,2-diamine?
1-N-(3-chlorophenyl)butane-1,2-diamine has a molecular weight of 198.70 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chlorophenyl)butane-1,2-diamine is sourced from PubChem (CID 83944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).