4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline

C15H23FN2 — CID 65282779

IUPAC4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline
SMILESCC1(C)CCCN(Cc2ccc(N)c(F)c2)CC1
InChIInChI=1S/C15H23FN2/c1-15(2)6-3-8-18(9-7-15)11-12-4-5-14(17)13(16)10-12/h4-5,10H,3,6-9,11,17H2,1-2H3
InChIKeyVBYFNACXLPVVDB-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.42
Rot. Bonds2

About 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline

4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline (PubChem CID 65282779) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline
PubChem CID65282779
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline
SMILESCC1(C)CCCN(Cc2ccc(N)c(F)c2)CC1
InChIInChI=1S/C15H23FN2/c1-15(2)6-3-8-18(9-7-15)11-12-4-5-14(17)13(16)10-12/h4-5,10H,3,6-9,11,17H2,1-2H3
InChIKeyVBYFNACXLPVVDB-UHFFFAOYSA-N
XLogP3.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.42
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

2-amino-4-[(4,4-dimethylazepan-1-yl)methyl]phenol
CID 65283266
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
CID 63188505
4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroaniline
CID 63188373
1-[(4-amino-3-fluorophenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 55159077
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
CID 82981011
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-pyridinyl]hydrazine
CID 65281763
N-[[4-[(4,4-dimethylazepan-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 65286612
5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline
CID 145395060
1-[(4-amino-3-fluorophenyl)methyl]pyrrolidine-3,4-diol
CID 106667782
1-[(3,4-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873594

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline (CID 65282779) is 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline is CC1(C)CCCN(Cc2ccc(N)c(F)c2)CC1.
What is the InChIKey of 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline?
The InChIKey is VBYFNACXLPVVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-15(2)6-3-8-18(9-7-15)11-12-4-5-14(17)13(16)10-12/h4-5,10H,3,6-9,11,17H2,1-2H3.
What are the key properties of 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline?
4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline has a molecular weight of 250.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 65282779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).