2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol

C28H33ClN2O2 — CID 10322233

IUPAC2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCC(C(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C28H33ClN2O2/c1-21-8-13-27(32)26(20-21)30-16-5-17-31-18-14-24(15-19-31)28(33,22-6-3-2-4-7-22)23-9-11-25(29)12-10-23/h2-4,6-13,20,24,30,32-33H,5,14-19H2,1H3
InChIKeyABUYFUJGCNZMKE-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.80
Rot. Bonds8

About 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol

2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol (PubChem CID 10322233) has the molecular formula C28H33ClN2O2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol
PubChem CID10322233
Molecular FormulaC28H33ClN2O2
Molecular Weight465.04 g/mol
Exact Mass464.22
IUPAC Name2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCC(C(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C28H33ClN2O2/c1-21-8-13-27(32)26(20-21)30-16-5-17-31-18-14-24(15-19-31)28(33,22-6-3-2-4-7-22)23-9-11-25(29)12-10-23/h2-4,6-13,20,24,30,32-33H,5,14-19H2,1H3
InChIKeyABUYFUJGCNZMKE-UHFFFAOYSA-N
XLogP5.80
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol (CID 10322233) is 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol is Cc1ccc(O)c(NCCCN2CCC(C(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol?
The InChIKey is ABUYFUJGCNZMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O2/c1-21-8-13-27(32)26(20-21)30-16-5-17-31-18-14-24(15-19-31)28(33,22-6-3-2-4-7-22)23-9-11-25(29)12-10-23/h2-4,6-13,20,24,30,32-33H,5,14-19H2,1H3.
What are the key properties of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol?
2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol has a molecular weight of 465.04 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propylamino]-4-methylphenol is sourced from PubChem (CID 10322233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).