N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine

C14H23FN2 — CID 115204862

IUPACN'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
SMILESCc1cc(CNCCC(C)(C)CN)ccc1F
InChIInChI=1S/C14H23FN2/c1-11-8-12(4-5-13(11)15)9-17-7-6-14(2,3)10-16/h4-5,8,17H,6-7,9-10,16H2,1-3H3
InChIKeyIXQPRQCKSUBTIN-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.60
Rot. Bonds6

About N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine

N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine (PubChem CID 115204862) has the molecular formula C14H23FN2 and a molecular weight of 238.35 g/mol. Its IUPAC name is N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
PubChem CID115204862
Molecular FormulaC14H23FN2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC NameN'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
SMILESCc1cc(CNCCC(C)(C)CN)ccc1F
InChIInChI=1S/C14H23FN2/c1-11-8-12(4-5-13(11)15)9-17-7-6-14(2,3)10-16/h4-5,8,17H,6-7,9-10,16H2,1-3H3
InChIKeyIXQPRQCKSUBTIN-UHFFFAOYSA-N
XLogP2.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-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

3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
N'-[2-(4-fluoro-3-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200147
2-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131868
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460
N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204907
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204866
2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477
2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
CID 115204917
3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134906

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The IUPAC name of N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine (CID 115204862) is N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine is Cc1cc(CNCCC(C)(C)CN)ccc1F.
What is the InChIKey of N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The InChIKey is IXQPRQCKSUBTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2/c1-11-8-12(4-5-13(11)15)9-17-7-6-14(2,3)10-16/h4-5,8,17H,6-7,9-10,16H2,1-3H3.
What are the key properties of N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine has a molecular weight of 238.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115204862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).