N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine

C17H27FN2 — CID 114871459

IUPACN-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine
SMILESCCC(NCCN1CCCCCC1)c1cccc(F)c1
InChIInChI=1S/C17H27FN2/c1-2-17(15-8-7-9-16(18)14-15)19-10-13-20-11-5-3-4-6-12-20/h7-9,14,17,19H,2-6,10-13H2,1H3
InChIKeyDDJGKTSUMVZFAL-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.74
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine

N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine (PubChem CID 114871459) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine
PubChem CID114871459
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine
SMILESCCC(NCCN1CCCCCC1)c1cccc(F)c1
InChIInChI=1S/C17H27FN2/c1-2-17(15-8-7-9-16(18)14-15)19-10-13-20-11-5-3-4-6-12-20/h7-9,14,17,19H,2-6,10-13H2,1H3
InChIKeyDDJGKTSUMVZFAL-UHFFFAOYSA-N
XLogP3.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]propan-1-amine
CID 114871000
1-(3-fluorophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]propan-1-amine
CID 102612940
N-(2-cyclobutylethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871847
1-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]propan-1-amine
CID 60924589
1-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 43203842
3,3-bis(3-fluorophenyl)-N-(1-phenylpropyl)propan-1-amine
CID 20642678
3-[1-(3-fluorophenyl)propylamino]propanenitrile
CID 114871129
1-(3-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]propan-1-amine
CID 114870966
N-(3-cyclohexyloxypropyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871123
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
1-[[1-(3-fluorophenyl)propylamino]methyl]cyclohexan-1-ol
CID 114871638
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 43768025

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine (CID 114871459) is N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine is CCC(NCCN1CCCCCC1)c1cccc(F)c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine?
The InChIKey is DDJGKTSUMVZFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-2-17(15-8-7-9-16(18)14-15)19-10-13-20-11-5-3-4-6-12-20/h7-9,14,17,19H,2-6,10-13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine?
N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine has a molecular weight of 278.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 114871459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).