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

C12H18F2N2 — CID 115134701

IUPAC3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCc1cc(F)ccc1F
InChIInChI=1S/C12H18F2N2/c1-12(2,5-6-15)16-8-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyQYELUFLXBAOFSN-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.18
Rot. Bonds5

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

3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115134701) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115134701
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCc1cc(F)ccc1F
InChIInChI=1S/C12H18F2N2/c1-12(2,5-6-15)16-8-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyQYELUFLXBAOFSN-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-[(2,5-difluorophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 115608052
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 115762196
(2R)-2-N-[(2,5-difluorophenyl)methyl]propane-1,2-diamine
CID 104868144
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 114349198
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
CID 78950760
2-N-[(5-chloro-2-fluorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132726
N-[(2,5-difluorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966818
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
2-[(5-bromo-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 28724862
4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
CID 80545149

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine (CID 115134701) is 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine is CC(C)(CCN)NCc1cc(F)ccc1F.
What is the InChIKey of 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is QYELUFLXBAOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-12(2,5-6-15)16-8-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3.
What are the key properties of 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).