1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine

C14H21FN2 — CID 43188748

IUPAC1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C14H21FN2/c1-11(16)12-6-7-14(13(15)10-12)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9,16H2,1H3
InChIKeyBCWQQKBMIRDWRS-UHFFFAOYSA-N
MW236.33 g/mol
LogP3.23
Rot. Bonds2

About 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine

1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine (PubChem CID 43188748) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
PubChem CID43188748
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C14H21FN2/c1-11(16)12-6-7-14(13(15)10-12)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9,16H2,1H3
InChIKeyBCWQQKBMIRDWRS-UHFFFAOYSA-N
XLogP3.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Desipramine
CID 2995
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
4,4'-Methylenebis(N-methylaniline)
CID 15735
Didesmethylimipramine
CID 159642
Metapramine
CID 65700
Despropionyl meta-fluorofentanyl
CID 23741730
4-[(Azepan-1-yl)methyl]aniline
CID 1084713
4-Amino-4'-(N,N-dimethylamino)stilbene
CID 5376919
N-benzyl-4-methylaniline
CID 79403
N-Ethyl-p-toluidine
CID 61164
N,N-diethyl-p-toluidine
CID 69177

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine?
The IUPAC name of 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine (CID 43188748) is 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine?
The canonical SMILES for 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine is CC(N)c1ccc(N2CCCCCC2)c(F)c1.
What is the InChIKey of 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine?
The InChIKey is BCWQQKBMIRDWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-11(16)12-6-7-14(13(15)10-12)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9,16H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine?
1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine has a molecular weight of 236.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 43188748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).