2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine

C12H19FN2 — CID 115137867

IUPAC2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
SMILESCc1cc(NC(CN)C(C)C)ccc1F
InChIInChI=1S/C12H19FN2/c1-8(2)12(7-14)15-10-4-5-11(13)9(3)6-10/h4-6,8,12,15H,7,14H2,1-3H3
InChIKeyVGCWRUWSJGYKIQ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.53
Rot. Bonds4

About 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine

2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine (PubChem CID 115137867) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
PubChem CID115137867
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
SMILESCc1cc(NC(CN)C(C)C)ccc1F
InChIInChI=1S/C12H19FN2/c1-8(2)12(7-14)15-10-4-5-11(13)9(3)6-10/h4-6,8,12,15H,7,14H2,1-3H3
InChIKeyVGCWRUWSJGYKIQ-UHFFFAOYSA-N
XLogP2.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-(3,4-difluorophenyl)-3-methylbutane-1,2-diamine
CID 115137890
2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol
CID 115137256
2-N-(4-fluoro-3-methylphenyl)propane-1,2-diamine
CID 82503971
2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 104776446
N'-(4-fluoro-3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442185
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine
CID 115137933
(2S)-3-methyl-2-N-phenylbutane-1,2-diamine
CID 25323651
2-N-(3-bromophenyl)-3-methylbutane-1,2-diamine
CID 65377898
4-fluoro-N-(3-methoxybutan-2-yl)-3-methylaniline
CID 115922494
N-(1-cyclopropylpropan-2-yl)-4-fluoro-3-methylaniline
CID 115922487
3-amino-N-(4-fluoro-3-methylphenyl)-2-hydroxypropanamide
CID 115180231

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine (CID 115137867) is 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine is Cc1cc(NC(CN)C(C)C)ccc1F.
What is the InChIKey of 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine?
The InChIKey is VGCWRUWSJGYKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-8(2)12(7-14)15-10-4-5-11(13)9(3)6-10/h4-6,8,12,15H,7,14H2,1-3H3.
What are the key properties of 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine?
2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine has a molecular weight of 210.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 115137867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).