(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine

C31H40NO2P — CID 118909028

IUPAC(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine
SMILESCOc1ccc(P(c2cc(C)c(OC)c(C)c2)C2CCCC2[C@@H](c2ccccc2)N(C)C)cc1C
InChIInChI=1S/C31H40NO2P/c1-21-18-25(16-17-28(21)33-6)35(26-19-22(2)31(34-7)23(3)20-26)29-15-11-14-27(29)30(32(4)5)24-12-9-8-10-13-24/h8-10,12-13,16-20,27,29-30H,11,14-15H2,1-7H3/t27?,29?,30-,35?/m1/s1
InChIKeyUZQCYEVCPJINDG-GVNAMQRESA-N
MW489.64 g/mol
LogP6.53
Rot. Bonds8

About (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine

(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine (PubChem CID 118909028) has the molecular formula C31H40NO2P and a molecular weight of 489.64 g/mol. Its IUPAC name is (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine
PubChem CID118909028
Molecular FormulaC31H40NO2P
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Name(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine
SMILESCOc1ccc(P(c2cc(C)c(OC)c(C)c2)C2CCCC2[C@@H](c2ccccc2)N(C)C)cc1C
InChIInChI=1S/C31H40NO2P/c1-21-18-25(16-17-28(21)33-6)35(26-19-22(2)31(34-7)23(3)20-26)29-15-11-14-27(29)30(32(4)5)24-12-9-8-10-13-24/h8-10,12-13,16-20,27,29-30H,11,14-15H2,1-7H3/t27?,29?,30-,35?/m1/s1
InChIKeyUZQCYEVCPJINDG-GVNAMQRESA-N
XLogP6.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine?
The IUPAC name of (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine (CID 118909028) is (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine.
What is the SMILES notation for (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine?
The canonical SMILES for (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine is COc1ccc(P(c2cc(C)c(OC)c(C)c2)C2CCCC2[C@@H](c2ccccc2)N(C)C)cc1C.
What is the InChIKey of (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine?
The InChIKey is UZQCYEVCPJINDG-GVNAMQRESA-N. The full InChI is InChI=1S/C31H40NO2P/c1-21-18-25(16-17-28(21)33-6)35(26-19-22(2)31(34-7)23(3)20-26)29-15-11-14-27(29)30(32(4)5)24-12-9-8-10-13-24/h8-10,12-13,16-20,27,29-30H,11,14-15H2,1-7H3/t27?,29?,30-,35?/m1/s1.
What are the key properties of (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine?
(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine has a molecular weight of 489.64 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine is sourced from PubChem (CID 118909028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).