1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine

C17H27ClN2 — CID 114861727

IUPAC1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1N1CCCCCC1C
InChIInChI=1S/C17H27ClN2/c1-3-16(19)12-14-11-15(18)8-9-17(14)20-10-6-4-5-7-13(20)2/h8-9,11,13,16H,3-7,10,12,19H2,1-2H3
InChIKeyWISLYINUMMDLIT-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.39
Rot. Bonds4

About 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine

1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine (PubChem CID 114861727) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine
PubChem CID114861727
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1N1CCCCCC1C
InChIInChI=1S/C17H27ClN2/c1-3-16(19)12-14-11-15(18)8-9-17(14)20-10-6-4-5-7-13(20)2/h8-9,11,13,16H,3-7,10,12,19H2,1-2H3
InChIKeyWISLYINUMMDLIT-UHFFFAOYSA-N
XLogP4.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-chloro-2-(chloromethyl)phenyl]-2-methylazepane
CID 114846714
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114847259
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40788179
1-[5-chloro-2-(2,5-dimethylmorpholin-4-yl)phenyl]butan-2-amine
CID 114860621
5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
CID 114844359
[4-chloro-2-(2-methylpiperidin-1-yl)phenyl]methanol
CID 114845110
1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 114861034
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114847257
(1S)-1-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]ethanamine
CID 55190288
1-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]butan-2-amine
CID 114861313
N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine
CID 114860719
2-(2-aminobutyl)-5-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861576

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine (CID 114861727) is 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)ccc1N1CCCCCC1C.
What is the InChIKey of 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine?
The InChIKey is WISLYINUMMDLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-3-16(19)12-14-11-15(18)8-9-17(14)20-10-6-4-5-7-13(20)2/h8-9,11,13,16H,3-7,10,12,19H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine?
1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine has a molecular weight of 294.87 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 1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114861727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).