N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline

C27H31ClN2 — CID 16745235

IUPACN-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline
SMILESClc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H31ClN2/c28-26-14-12-25(13-15-26)24-10-6-22(7-11-24)5-4-18-29-27-16-8-23(9-17-27)21-30-19-2-1-3-20-30/h6-17,29H,1-5,18-21H2
InChIKeyKFIBFLUHCJZUTE-UHFFFAOYSA-N
MW419.01 g/mol
LogP7.04
Rot. Bonds8

About N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline

N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline (PubChem CID 16745235) has the molecular formula C27H31ClN2 and a molecular weight of 419.01 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline
PubChem CID16745235
Molecular FormulaC27H31ClN2
Molecular Weight419.01 g/mol
Exact Mass418.22
IUPAC NameN-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline
SMILESClc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H31ClN2/c28-26-14-12-25(13-15-26)24-10-6-22(7-11-24)5-4-18-29-27-16-8-23(9-17-27)21-30-19-2-1-3-20-30/h6-17,29H,1-5,18-21H2
InChIKeyKFIBFLUHCJZUTE-UHFFFAOYSA-N
XLogP7.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline (CID 16745235) is N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline is Clc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The InChIKey is KFIBFLUHCJZUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2/c28-26-14-12-25(13-15-26)24-10-6-22(7-11-24)5-4-18-29-27-16-8-23(9-17-27)21-30-19-2-1-3-20-30/h6-17,29H,1-5,18-21H2.
What are the key properties of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline?
N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline has a molecular weight of 419.01 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 16745235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).