1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine

C17H27ClN2 — CID 63406052

IUPAC1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine
SMILESCCC(N)C(c1ccccc1Cl)N1CCCCCCC1
InChIInChI=1S/C17H27ClN2/c1-2-16(19)17(14-10-6-7-11-15(14)18)20-12-8-4-3-5-9-13-20/h6-7,10-11,16-17H,2-5,8-9,12-13,19H2,1H3
InChIKeyNUHSRPQLNHGTMX-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.38
Rot. Bonds4

About 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine

1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine (PubChem CID 63406052) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine
PubChem CID63406052
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine
SMILESCCC(N)C(c1ccccc1Cl)N1CCCCCCC1
InChIInChI=1S/C17H27ClN2/c1-2-16(19)17(14-10-6-7-11-15(14)18)20-12-8-4-3-5-9-13-20/h6-7,10-11,16-17H,2-5,8-9,12-13,19H2,1H3
InChIKeyNUHSRPQLNHGTMX-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-amino-1-(2-chlorophenyl)butyl]pyrrolidin-3-yl]ethanol
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1-(4-methylphenyl)-1-piperidin-1-ylbutan-2-amine
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1-(2-chlorophenyl)-1-N-cyclopentyl-1-N-methylbutane-1,2-diamine
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1-(2-fluorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)butan-2-amine
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1-(2-chlorophenyl)-1-cyclopentylsulfanylbutan-2-amine
CID 63115131
[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol
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[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate
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CID 104688989

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine?
The IUPAC name of 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine (CID 63406052) is 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine.
What is the SMILES notation for 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine?
The canonical SMILES for 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine is CCC(N)C(c1ccccc1Cl)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine?
The InChIKey is NUHSRPQLNHGTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-2-16(19)17(14-10-6-7-11-15(14)18)20-12-8-4-3-5-9-13-20/h6-7,10-11,16-17H,2-5,8-9,12-13,19H2,1H3.
What are the key properties of 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine?
1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine has a molecular weight of 294.87 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine is sourced from PubChem (CID 63406052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).