[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol

C17H25FN2O — CID 116635505

IUPAC[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1c1ccc(CNC2CC2)cc1F
InChIInChI=1S/C17H25FN2O/c18-16-10-13(11-19-14-6-7-14)5-8-17(16)20-9-3-1-2-4-15(20)12-21/h5,8,10,14-15,19,21H,1-4,6-7,9,11-12H2
InChIKeyUUEYRRYSMAYJQS-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.82
Rot. Bonds5

About [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol

[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol (PubChem CID 116635505) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol
PubChem CID116635505
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1c1ccc(CNC2CC2)cc1F
InChIInChI=1S/C17H25FN2O/c18-16-10-13(11-19-14-6-7-14)5-8-17(16)20-9-3-1-2-4-15(20)12-21/h5,8,10,14-15,19,21H,1-4,6-7,9,11-12H2
InChIKeyUUEYRRYSMAYJQS-UHFFFAOYSA-N
XLogP2.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidin-2-yl]methanol
CID 61407782
[1-[4-(aminomethyl)-2-fluorophenyl]piperidin-2-yl]methanol
CID 61406388
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
[1-(2-fluorophenyl)piperidin-2-yl]methanol
CID 68536498
(1S)-1-[3-fluoro-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanol
CID 78939949
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84753903
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060904
N-[[3-fluoro-4-(2-propylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 83045538
[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
CID 56776658
3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81142985
[1-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]pyrrolidin-2-yl]methanol
CID 78934575
[1-[2-methyl-4-(propylaminomethyl)phenyl]piperidin-2-yl]methanol
CID 62121881

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol?
The IUPAC name of [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol (CID 116635505) is [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol is OCC1CCCCCN1c1ccc(CNC2CC2)cc1F.
What is the InChIKey of [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol?
The InChIKey is UUEYRRYSMAYJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c18-16-10-13(11-19-14-6-7-14)5-8-17(16)20-9-3-1-2-4-15(20)12-21/h5,8,10,14-15,19,21H,1-4,6-7,9,11-12H2.
What are the key properties of [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol?
[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol has a molecular weight of 292.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol is sourced from PubChem (CID 116635505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).