1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine

C12H19FN2 — CID 116933519

IUPAC1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine
SMILESCc1cc(C(N)CC(C)(C)N)ccc1F
InChIInChI=1S/C12H19FN2/c1-8-6-9(4-5-10(8)13)11(14)7-12(2,3)15/h4-6,11H,7,14-15H2,1-3H3
InChIKeySOQOCJNIUAJYMA-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.26
Rot. Bonds3

About 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine

1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine (PubChem CID 116933519) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine
PubChem CID116933519
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine
SMILESCc1cc(C(N)CC(C)(C)N)ccc1F
InChIInChI=1S/C12H19FN2/c1-8-6-9(4-5-10(8)13)11(14)7-12(2,3)15/h4-6,11H,7,14-15H2,1-3H3
InChIKeySOQOCJNIUAJYMA-UHFFFAOYSA-N
XLogP2.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2-fluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171204161
(2S)-2-amino-2-(4-fluoro-3-methylphenyl)ethanol
CID 55278210
(1R)-3,3-difluoro-1-(4-fluoro-3-methylphenyl)propan-1-amine
CID 131295113
(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241058
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
1-(4-fluoro-3-methylphenyl)octan-1-amine
CID 55186805
1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 116933616
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
1-(4-fluoro-3-methylphenyl)-N'-methylpropane-1,3-diamine
CID 116932886
1-(2,5-difluorophenyl)-3-methylbutane-1,3-diamine
CID 116933552

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine (CID 116933519) is 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine is Cc1cc(C(N)CC(C)(C)N)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine?
The InChIKey is SOQOCJNIUAJYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-8-6-9(4-5-10(8)13)11(14)7-12(2,3)15/h4-6,11H,7,14-15H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine?
1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine has a molecular weight of 210.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 116933519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).