3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline

C13H19FN2O — CID 112646142

IUPAC3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
SMILESCC1CN(Cc2cc(N)cc(F)c2)CCCO1
InChIInChI=1S/C13H19FN2O/c1-10-8-16(3-2-4-17-10)9-11-5-12(14)7-13(15)6-11/h5-7,10H,2-4,8-9,15H2,1H3
InChIKeyKRDCYHXGBFHLHB-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.02
Rot. Bonds2

About 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline

3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline (PubChem CID 112646142) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
PubChem CID112646142
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
SMILESCC1CN(Cc2cc(N)cc(F)c2)CCCO1
InChIInChI=1S/C13H19FN2O/c1-10-8-16(3-2-4-17-10)9-11-5-12(14)7-13(15)6-11/h5-7,10H,2-4,8-9,15H2,1H3
InChIKeyKRDCYHXGBFHLHB-UHFFFAOYSA-N
XLogP2.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine
CID 79251771
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646168
4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane
CID 62988182
1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139
3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 112646194
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 76994225
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline (CID 112646142) is 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline is CC1CN(Cc2cc(N)cc(F)c2)CCCO1.
What is the InChIKey of 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
The InChIKey is KRDCYHXGBFHLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-10-8-16(3-2-4-17-10)9-11-5-12(14)7-13(15)6-11/h5-7,10H,2-4,8-9,15H2,1H3.
What are the key properties of 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline has a molecular weight of 238.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline is sourced from PubChem (CID 112646142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).