2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine

C12H18F2N2 — CID 106345506

IUPAC2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2/c1-8(2)12(6-15)16-7-9-3-10(13)5-11(14)4-9/h3-5,8,12,16H,6-7,15H2,1-2H3
InChIKeyXNFATFXCIIRVPG-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine

2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine (PubChem CID 106345506) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine
PubChem CID106345506
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2/c1-8(2)12(6-15)16-7-9-3-10(13)5-11(14)4-9/h3-5,8,12,16H,6-7,15H2,1-2H3
InChIKeyXNFATFXCIIRVPG-UHFFFAOYSA-N
XLogP2.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(3,5-difluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 113338404
3-methyl-2-N-[(5-methylfuran-3-yl)methyl]butane-1,2-diamine
CID 106345441
3-fluoro-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenol
CID 104879239
3-methyl-2-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 106345275
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559
3-[(3,5-difluorophenyl)methylamino]butan-1-ol
CID 109482032
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 96938323
N-[(3,5-difluorophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905457
3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide
CID 106350262
2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine
CID 106345477
4-[[(1-amino-3-methylbutan-2-yl)amino]methyl]-1H-pyridin-2-one
CID 106345320
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 105403222

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine (CID 106345506) is 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine is CC(C)C(CN)NCc1cc(F)cc(F)c1.
What is the InChIKey of 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine?
The InChIKey is XNFATFXCIIRVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-8(2)12(6-15)16-7-9-3-10(13)5-11(14)4-9/h3-5,8,12,16H,6-7,15H2,1-2H3.
What are the key properties of 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine?
2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 106345506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).