N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine

C17H27FN2 — CID 29037241

IUPACN-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
SMILESCC(C)N[C@@H](C)c1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-13(2)19-14(3)15-8-9-17(16(18)12-15)20-10-6-4-5-7-11-20/h8-9,12-14,19H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyWUCLAVLUWQKGPZ-AWEZNQCLSA-N
MW278.42 g/mol
LogP4.27
Rot. Bonds4

About N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine

N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine (PubChem CID 29037241) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
PubChem CID29037241
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
SMILESCC(C)N[C@@H](C)c1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-13(2)19-14(3)15-8-9-17(16(18)12-15)20-10-6-4-5-7-11-20/h8-9,12-14,19H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyWUCLAVLUWQKGPZ-AWEZNQCLSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
CID 112758006
N-[(1R)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]cyclohexanamine
CID 29038742
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 29080205
N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine
CID 29038653
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclopropanamine
CID 29038637
N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
CID 28963934
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]pentan-1-amine
CID 29064023
(1R)-1-(3-fluoro-4-piperidin-1-ylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 29038794
(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine
CID 79005160
N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine?
The IUPAC name of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine (CID 29037241) is N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine.
What is the SMILES notation for N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine?
The canonical SMILES for N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine is CC(C)N[C@@H](C)c1ccc(N2CCCCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine?
The InChIKey is WUCLAVLUWQKGPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27FN2/c1-13(2)19-14(3)15-8-9-17(16(18)12-15)20-10-6-4-5-7-11-20/h8-9,12-14,19H,4-7,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine?
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine has a molecular weight of 278.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine is sourced from PubChem (CID 29037241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).