N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine

C17H27FN2 — CID 84753227

IUPACN-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(F)c(N2CCCCCC2)c1
InChIInChI=1S/C17H27FN2/c1-3-14(2)19-13-15-8-9-16(18)17(12-15)20-10-6-4-5-7-11-20/h8-9,12,14,19H,3-7,10-11,13H2,1-2H3
InChIKeyQQNPGSNPTAICBB-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.09
Rot. Bonds5

About N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine

N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine (PubChem CID 84753227) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine
PubChem CID84753227
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(F)c(N2CCCCCC2)c1
InChIInChI=1S/C17H27FN2/c1-3-14(2)19-13-15-8-9-16(18)17(12-15)20-10-6-4-5-7-11-20/h8-9,12,14,19H,3-7,10-11,13H2,1-2H3
InChIKeyQQNPGSNPTAICBB-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methyl]propan-2-amine
CID 84753440
N-[(4-piperidin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750601
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84753773
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84753903
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
CID 84753248
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]-2-phenylethanamine
CID 84753885
N-[(4-fluoro-3-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 62121470
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
N-[(3-fluoro-4-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 63646067
1-[3-(azepan-1-yl)-4-fluorophenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 84753243

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine?
The IUPAC name of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine (CID 84753227) is N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine is CCC(C)NCc1ccc(F)c(N2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine?
The InChIKey is QQNPGSNPTAICBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-3-14(2)19-13-15-8-9-16(18)17(12-15)20-10-6-4-5-7-11-20/h8-9,12,14,19H,3-7,10-11,13H2,1-2H3.
What are the key properties of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine?
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine has a molecular weight of 278.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine is sourced from PubChem (CID 84753227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).