3-(4-fluoro-4-methylazepan-1-yl)aniline

C13H19FN2 — CID 115033481

IUPAC3-(4-fluoro-4-methylazepan-1-yl)aniline
SMILESCC1(F)CCCN(c2cccc(N)c2)CC1
InChIInChI=1S/C13H19FN2/c1-13(14)6-3-8-16(9-7-13)12-5-2-4-11(15)10-12/h2,4-5,10H,3,6-9,15H2,1H3
InChIKeyQVQPXMQJFHRZCP-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.99
Rot. Bonds1

About 3-(4-fluoro-4-methylazepan-1-yl)aniline

3-(4-fluoro-4-methylazepan-1-yl)aniline (PubChem CID 115033481) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(4-fluoro-4-methylazepan-1-yl)aniline.

Molecular Properties

Compound Name3-(4-fluoro-4-methylazepan-1-yl)aniline
PubChem CID115033481
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name3-(4-fluoro-4-methylazepan-1-yl)aniline
SMILESCC1(F)CCCN(c2cccc(N)c2)CC1
InChIInChI=1S/C13H19FN2/c1-13(14)6-3-8-16(9-7-13)12-5-2-4-11(15)10-12/h2,4-5,10H,3,6-9,15H2,1H3
InChIKeyQVQPXMQJFHRZCP-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-3-methylpyrrolidin-1-yl)aniline
CID 115019869
4-(4-fluoro-4-methylazepan-1-yl)aniline
CID 115033479
4-(4-fluoro-4-methylpiperidin-1-yl)aniline
CID 115025957
3-(1,4-diazepan-1-yl)aniline
CID 22478590
3-(4-ethyl-1,4-diazepan-1-yl)aniline
CID 22330011
3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline
CID 153373622
3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)aniline
CID 130865447
3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
3-(2-azaspiro[3.5]nonan-2-yl)aniline
CID 79689315
4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
3-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505094
1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-methylpiperazine
CID 163230338

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-4-methylazepan-1-yl)aniline?
The IUPAC name of 3-(4-fluoro-4-methylazepan-1-yl)aniline (CID 115033481) is 3-(4-fluoro-4-methylazepan-1-yl)aniline.
What is the SMILES notation for 3-(4-fluoro-4-methylazepan-1-yl)aniline?
The canonical SMILES for 3-(4-fluoro-4-methylazepan-1-yl)aniline is CC1(F)CCCN(c2cccc(N)c2)CC1.
What is the InChIKey of 3-(4-fluoro-4-methylazepan-1-yl)aniline?
The InChIKey is QVQPXMQJFHRZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-13(14)6-3-8-16(9-7-13)12-5-2-4-11(15)10-12/h2,4-5,10H,3,6-9,15H2,1H3.
What are the key properties of 3-(4-fluoro-4-methylazepan-1-yl)aniline?
3-(4-fluoro-4-methylazepan-1-yl)aniline has a molecular weight of 222.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-4-methylazepan-1-yl)aniline is sourced from PubChem (CID 115033481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).