1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine

C17H27ClN2O — CID 107395892

IUPAC1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1N1CCCC(C)(OC)C1
InChIInChI=1S/C17H27ClN2O/c1-4-13(19)11-14-15(18)7-5-8-16(14)20-10-6-9-17(2,12-20)21-3/h5,7-8,13H,4,6,9-12,19H2,1-3H3
InChIKeyQAISILRVPMVQKU-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine

1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine (PubChem CID 107395892) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine
PubChem CID107395892
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1N1CCCC(C)(OC)C1
InChIInChI=1S/C17H27ClN2O/c1-4-13(19)11-14-15(18)7-5-8-16(14)20-10-6-9-17(2,12-20)21-3/h5,7-8,13H,4,6,9-12,19H2,1-3H3
InChIKeyQAISILRVPMVQKU-UHFFFAOYSA-N
XLogP3.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine (CID 107395892) is 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine is CCC(N)Cc1c(Cl)cccc1N1CCCC(C)(OC)C1.
What is the InChIKey of 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine?
The InChIKey is QAISILRVPMVQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-4-13(19)11-14-15(18)7-5-8-16(14)20-10-6-9-17(2,12-20)21-3/h5,7-8,13H,4,6,9-12,19H2,1-3H3.
What are the key properties of 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine?
1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine has a molecular weight of 310.87 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 107395892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).