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

C28H33ClN2 — CID 122184670

IUPACN-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline
SMILESCN(CCCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C28H33ClN2/c1-30(28-17-9-24(10-18-28)22-31-20-3-2-4-21-31)19-5-6-23-7-11-25(12-8-23)26-13-15-27(29)16-14-26/h7-18H,2-6,19-22H2,1H3
InChIKeyNIRCOASKORGSKJ-UHFFFAOYSA-N
MW433.04 g/mol
LogP7.06
Rot. Bonds8

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

N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline (PubChem CID 122184670) has the molecular formula C28H33ClN2 and a molecular weight of 433.04 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline
PubChem CID122184670
Molecular FormulaC28H33ClN2
Molecular Weight433.04 g/mol
Exact Mass432.23
IUPAC NameN-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline
SMILESCN(CCCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C28H33ClN2/c1-30(28-17-9-24(10-18-28)22-31-20-3-2-4-21-31)19-5-6-23-7-11-25(12-8-23)26-13-15-27(29)16-14-26/h7-18H,2-6,19-22H2,1H3
InChIKeyNIRCOASKORGSKJ-UHFFFAOYSA-N
XLogP7.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline (CID 122184670) is N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline is CN(CCCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline?
The InChIKey is NIRCOASKORGSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2/c1-30(28-17-9-24(10-18-28)22-31-20-3-2-4-21-31)19-5-6-23-7-11-25(12-8-23)26-13-15-27(29)16-14-26/h7-18H,2-6,19-22H2,1H3.
What are the key properties of N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline?
N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline has a molecular weight of 433.04 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)phenyl]propyl]-N-methyl-4-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 122184670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).