1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol

C14H21FN2O — CID 107403903

IUPAC1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C14H21FN2O/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10,16H2,1H3
InChIKeyADMMNTLCRXVOIB-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.14
Rot. Bonds2

About 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol

1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol (PubChem CID 107403903) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
PubChem CID107403903
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C14H21FN2O/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10,16H2,1H3
InChIKeyADMMNTLCRXVOIB-UHFFFAOYSA-N
XLogP2.14
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
1-[(2-amino-5-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403847
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390766
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzamide
CID 107408094
3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 65282605
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol (CID 107403903) is 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol is CC1(O)CCCN(Cc2ccc(N)cc2F)CC1.
What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
The InChIKey is ADMMNTLCRXVOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10,16H2,1H3.
What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol has a molecular weight of 252.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107403903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).