3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline

C14H21FN2 — CID 64769448

IUPAC3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
SMILESCC1CCCN(Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C14H21FN2/c1-11-3-2-7-17(8-6-11)10-12-4-5-13(16)9-14(12)15/h4-5,9,11H,2-3,6-8,10,16H2,1H3
InChIKeyHPVFFMXRZIFOQC-UHFFFAOYSA-N
MW236.33 g/mol
LogP3.03
Rot. Bonds2

About 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline

3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline (PubChem CID 64769448) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
PubChem CID64769448
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
SMILESCC1CCCN(Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C14H21FN2/c1-11-3-2-7-17(8-6-11)10-12-4-5-13(16)9-14(12)15/h4-5,9,11H,2-3,6-8,10,16H2,1H3
InChIKeyHPVFFMXRZIFOQC-UHFFFAOYSA-N
XLogP3.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline 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

4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876
4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
CID 107907939
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390766
1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
CID 106993775
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline (CID 64769448) is 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline is CC1CCCN(Cc2ccc(N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline?
The InChIKey is HPVFFMXRZIFOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-11-3-2-7-17(8-6-11)10-12-4-5-13(16)9-14(12)15/h4-5,9,11H,2-3,6-8,10,16H2,1H3.
What are the key properties of 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline?
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline has a molecular weight of 236.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline is sourced from PubChem (CID 64769448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).