[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid

C17H27ClNO4P — CID 23177712

IUPAC[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid
SMILESCOC1CCC(P(=O)(O)CC(O)CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H27ClNO4P/c1-23-16-6-8-17(9-7-16)24(21,22)12-15(20)11-19-10-13-2-4-14(18)5-3-13/h2-5,15-17,19-20H,6-12H2,1H3,(H,21,22)
InChIKeyWTQAUFMHCSXPKQ-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.02
Rot. Bonds8

About [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid

[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid (PubChem CID 23177712) has the molecular formula C17H27ClNO4P and a molecular weight of 375.83 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid
PubChem CID23177712
Molecular FormulaC17H27ClNO4P
Molecular Weight375.83 g/mol
Exact Mass375.14
IUPAC Name[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid
SMILESCOC1CCC(P(=O)(O)CC(O)CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H27ClNO4P/c1-23-16-6-8-17(9-7-16)24(21,22)12-15(20)11-19-10-13-2-4-14(18)5-3-13/h2-5,15-17,19-20H,6-12H2,1H3,(H,21,22)
InChIKeyWTQAUFMHCSXPKQ-UHFFFAOYSA-N
XLogP3.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid?
The IUPAC name of [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid (CID 23177712) is [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid.
What is the SMILES notation for [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid?
The canonical SMILES for [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid is COC1CCC(P(=O)(O)CC(O)CNCc2ccc(Cl)cc2)CC1.
What is the InChIKey of [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid?
The InChIKey is WTQAUFMHCSXPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClNO4P/c1-23-16-6-8-17(9-7-16)24(21,22)12-15(20)11-19-10-13-2-4-14(18)5-3-13/h2-5,15-17,19-20H,6-12H2,1H3,(H,21,22).
What are the key properties of [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid?
[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid has a molecular weight of 375.83 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]-(4-methoxycyclohexyl)phosphinic acid is sourced from PubChem (CID 23177712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).