N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine

C13H21FN2 — CID 115201373

IUPACN'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
SMILESCc1cc(CCNCCCCN)ccc1F
InChIInChI=1S/C13H21FN2/c1-11-10-12(4-5-13(11)14)6-9-16-8-3-2-7-15/h4-5,10,16H,2-3,6-9,15H2,1H3
InChIKeySDNTZLYBVBJLGI-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.01
Rot. Bonds7

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

N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine (PubChem CID 115201373) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
PubChem CID115201373
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
SMILESCc1cc(CCNCCCCN)ccc1F
InChIInChI=1S/C13H21FN2/c1-11-10-12(4-5-13(11)14)6-9-16-8-3-2-7-15/h4-5,10,16H,2-3,6-9,15H2,1H3
InChIKeySDNTZLYBVBJLGI-UHFFFAOYSA-N
XLogP2.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-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

N'-[2-(4-fluoro-3-methylphenyl)ethyl]methanediamine
CID 115226004
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
CID 115201435
N'-[2-(4-fluoro-3-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200147
[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol
CID 115228200
N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
CID 83961338
3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134906
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine
CID 115225997
N'-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,4-diamine
CID 115201423
N'-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]butane-1,4-diamine
CID 115201448
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-pyrrolidin-2-ylethanamine
CID 115210410
4-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 115239906

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine (CID 115201373) is N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine is Cc1cc(CCNCCCCN)ccc1F.
What is the InChIKey of N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine?
The InChIKey is SDNTZLYBVBJLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-11-10-12(4-5-13(11)14)6-9-16-8-3-2-7-15/h4-5,10,16H,2-3,6-9,15H2,1H3.
What are the key properties of N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine?
N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine has a molecular weight of 224.32 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115201373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).