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

C10H15ClN2 — CID 117027031

IUPAC3-N-(3-chlorophenyl)butane-1,3-diamine
SMILESCC(CCN)Nc1cccc(Cl)c1
InChIInChI=1S/C10H15ClN2/c1-8(5-6-12)13-10-4-2-3-9(11)7-10/h2-4,7-8,13H,5-6,12H2,1H3
InChIKeyPXRKPYVUNSFMKC-UHFFFAOYSA-N
MW198.70 g/mol
LogP2.49
Rot. Bonds4

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

3-N-(3-chlorophenyl)butane-1,3-diamine (PubChem CID 117027031) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)butane-1,3-diamine
PubChem CID117027031
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name3-N-(3-chlorophenyl)butane-1,3-diamine
SMILESCC(CCN)Nc1cccc(Cl)c1
InChIInChI=1S/C10H15ClN2/c1-8(5-6-12)13-10-4-2-3-9(11)7-10/h2-4,7-8,13H,5-6,12H2,1H3
InChIKeyPXRKPYVUNSFMKC-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

4-(3-chloroanilino)pentan-1-ol
CID 115975852
3-chloro-N-(4-methylpentan-2-yl)aniline
CID 43111106
N,1-bis(3-chlorophenyl)ethane-1,2-diamine
CID 65383380
1-(3-chloroanilino)butan-1-ol
CID 143119742
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
[3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol
CID 143901920
3-chloro-N-(1-methoxy-4-methylpentan-3-yl)aniline
CID 115919191
(2R)-2-(3-chloroanilino)propanamide;hydrochloride
CID 164755970
N-(3-chlorophenyl)-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 65384440
1-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)ethane-1,2-diamine
CID 65384020
2-N-(4-chlorophenyl)propane-1,2-diamine
CID 55267436
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)butane-1,3-diamine?
The IUPAC name of 3-N-(3-chlorophenyl)butane-1,3-diamine (CID 117027031) is 3-N-(3-chlorophenyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)butane-1,3-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)butane-1,3-diamine is CC(CCN)Nc1cccc(Cl)c1.
What is the InChIKey of 3-N-(3-chlorophenyl)butane-1,3-diamine?
The InChIKey is PXRKPYVUNSFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-8(5-6-12)13-10-4-2-3-9(11)7-10/h2-4,7-8,13H,5-6,12H2,1H3.
What are the key properties of 3-N-(3-chlorophenyl)butane-1,3-diamine?
3-N-(3-chlorophenyl)butane-1,3-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 3-N-(3-chlorophenyl)butane-1,3-diamine is sourced from PubChem (CID 117027031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).