2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal

C17H25ClN2O — CID 87599494

IUPAC2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal
SMILESCC(CC(N)C=O)CN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O/c1-13(10-17(19)12-21)11-20-8-6-15(7-9-20)14-2-4-16(18)5-3-14/h2-5,12-13,15,17H,6-11,19H2,1H3
InChIKeyMGWXXQOHQVWELG-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.07
Rot. Bonds6

About 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal

2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal (PubChem CID 87599494) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal.

Molecular Properties

Compound Name2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal
PubChem CID87599494
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal
SMILESCC(CC(N)C=O)CN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O/c1-13(10-17(19)12-21)11-20-8-6-15(7-9-20)14-2-4-16(18)5-3-14/h2-5,12-13,15,17H,6-11,19H2,1H3
InChIKeyMGWXXQOHQVWELG-UHFFFAOYSA-N
XLogP3.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal?
The IUPAC name of 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal (CID 87599494) is 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal.
What is the SMILES notation for 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal?
The canonical SMILES for 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal is CC(CC(N)C=O)CN1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal?
The InChIKey is MGWXXQOHQVWELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-13(10-17(19)12-21)11-20-8-6-15(7-9-20)14-2-4-16(18)5-3-14/h2-5,12-13,15,17H,6-11,19H2,1H3.
What are the key properties of 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal?
2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal has a molecular weight of 308.85 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(4-chlorophenyl)piperidin-1-yl]-4-methylpentanal is sourced from PubChem (CID 87599494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).