2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine

C17H26ClFN2 — CID 105395162

IUPAC2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine
SMILESCNC(c1cc(F)ccc1Cl)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H26ClFN2/c1-17(2,21-10-6-4-5-7-11-21)16(20-3)14-12-13(19)8-9-15(14)18/h8-9,12,16,20H,4-7,10-11H2,1-3H3
InChIKeyPQPCYJVUFZHDNN-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.39
Rot. Bonds4

About 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine

2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine (PubChem CID 105395162) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine
PubChem CID105395162
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine
SMILESCNC(c1cc(F)ccc1Cl)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H26ClFN2/c1-17(2,21-10-6-4-5-7-11-21)16(20-3)14-12-13(19)8-9-15(14)18/h8-9,12,16,20H,4-7,10-11H2,1-3H3
InChIKeyPQPCYJVUFZHDNN-UHFFFAOYSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-2-methylpropyl]hydrazine
CID 105397880
1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
CID 102619055
1-(4-bromo-3-chloro-2-fluorophenyl)-N,2-dimethyl-2-pyrrolidin-1-ylpropan-1-amine
CID 106762696
1-(2-fluoro-3-methoxyphenyl)-N,2-dimethyl-2-piperidin-1-ylpropan-1-amine
CID 82793255
N,2-dimethyl-2-pyrrolidin-1-yl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 79056816
1-(5-bromo-2-fluorophenyl)-N,2-dimethyl-2-pyrrolidin-1-ylpropan-1-amine
CID 79739404
1-(2-fluoro-3-methoxyphenyl)-N,2-dimethyl-2-pyrrolidin-1-ylpropan-1-amine
CID 82808246
2-(azepan-1-yl)-N,2-dimethyl-1-(2-methylphenyl)propan-1-amine
CID 79052644
1-(2-chloro-5-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 102618078
1-(5-fluoro-2-methoxyphenyl)-N,2-dimethyl-2-morpholin-4-ylpropan-1-amine
CID 82771720
1-(2,5-difluorophenyl)-2-methyl-N-propyl-2-pyrrolidin-1-ylpropan-1-amine
CID 79051292
1-(2-chloro-5-fluorophenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 105395170

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine?
The IUPAC name of 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine (CID 105395162) is 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine.
What is the SMILES notation for 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine?
The canonical SMILES for 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine is CNC(c1cc(F)ccc1Cl)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine?
The InChIKey is PQPCYJVUFZHDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-17(2,21-10-6-4-5-7-11-21)16(20-3)14-12-13(19)8-9-15(14)18/h8-9,12,16,20H,4-7,10-11H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine?
2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine has a molecular weight of 312.86 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 105395162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).