1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine

C11H16Cl2N2 — CID 116934237

IUPAC1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N2/c1-7(6-14)4-11(15)8-2-3-9(12)10(13)5-8/h2-3,5,7,11H,4,6,14-15H2,1H3
InChIKeyXFXRESQXXAWWPZ-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.98
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine

1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine (PubChem CID 116934237) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine
PubChem CID116934237
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC Name1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N2/c1-7(6-14)4-11(15)8-2-3-9(12)10(13)5-8/h2-3,5,7,11H,4,6,14-15H2,1H3
InChIKeyXFXRESQXXAWWPZ-UHFFFAOYSA-N
XLogP2.98
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-3-methylbutan-1-amine
CID 43344490
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine
CID 131260292
1-(3-fluorophenyl)-3-methylbutane-1,4-diamine
CID 116934242
3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934225
(2S)-2-amino-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 74889971
3-(3,4-dichlorophenyl)-3-fluoro-2-methylpropan-1-amine
CID 130604698
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999
1-(3,4-dichlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 16789744
1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine
CID 116934210
1-(3,4-dichlorophenyl)-3-methoxy-3-methylbutan-1-amine
CID 103024800

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine (CID 116934237) is 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine is CC(CN)CC(N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine?
The InChIKey is XFXRESQXXAWWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2/c1-7(6-14)4-11(15)8-2-3-9(12)10(13)5-8/h2-3,5,7,11H,4,6,14-15H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine?
1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine has a molecular weight of 247.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine is sourced from PubChem (CID 116934237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).