1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine

C29H44ClN3O — CID 18380784

IUPAC1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine
SMILESCC(C)CCN(c1ccc(OCc2ccc(Cl)cc2)cc1)C1CCCN(CC(N)CC(C)C)C1
InChIInChI=1S/C29H44ClN3O/c1-22(2)15-17-33(28-6-5-16-32(20-28)19-26(31)18-23(3)4)27-11-13-29(14-12-27)34-21-24-7-9-25(30)10-8-24/h7-14,22-23,26,28H,5-6,15-21,31H2,1-4H3
InChIKeyYZDXFRSTAVYSAP-UHFFFAOYSA-N
MW486.14 g/mol
LogP6.61
Rot. Bonds12

About 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine

1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine (PubChem CID 18380784) has the molecular formula C29H44ClN3O and a molecular weight of 486.14 g/mol. Its IUPAC name is 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine.

Molecular Properties

Compound Name1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine
PubChem CID18380784
Molecular FormulaC29H44ClN3O
Molecular Weight486.14 g/mol
Exact Mass485.32
IUPAC Name1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine
SMILESCC(C)CCN(c1ccc(OCc2ccc(Cl)cc2)cc1)C1CCCN(CC(N)CC(C)C)C1
InChIInChI=1S/C29H44ClN3O/c1-22(2)15-17-33(28-6-5-16-32(20-28)19-26(31)18-23(3)4)27-11-13-29(14-12-27)34-21-24-7-9-25(30)10-8-24/h7-14,22-23,26,28H,5-6,15-21,31H2,1-4H3
InChIKeyYZDXFRSTAVYSAP-UHFFFAOYSA-N
XLogP6.61
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.14
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine?
The IUPAC name of 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine (CID 18380784) is 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine.
What is the SMILES notation for 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine?
The canonical SMILES for 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine is CC(C)CCN(c1ccc(OCc2ccc(Cl)cc2)cc1)C1CCCN(CC(N)CC(C)C)C1.
What is the InChIKey of 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine?
The InChIKey is YZDXFRSTAVYSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClN3O/c1-22(2)15-17-33(28-6-5-16-32(20-28)19-26(31)18-23(3)4)27-11-13-29(14-12-27)34-21-24-7-9-25(30)10-8-24/h7-14,22-23,26,28H,5-6,15-21,31H2,1-4H3.
What are the key properties of 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine?
1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine has a molecular weight of 486.14 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine is sourced from PubChem (CID 18380784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).