2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol

C25H28NO2P — CID 132551525

IUPAC2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol
SMILESC=C(C)C(CO)C(NP(=O)(c1ccccc1)c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C25H28NO2P/c1-19(2)24(18-27)25(21-12-10-11-20(3)17-21)26-29(28,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,24-25,27H,1,18H2,2-3H3,(H,26,28)
InChIKeyWIZSYVPWPDLCJN-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.74
Rot. Bonds8

About 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol

2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol (PubChem CID 132551525) has the molecular formula C25H28NO2P and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol
PubChem CID132551525
Molecular FormulaC25H28NO2P
Molecular Weight405.48 g/mol
Exact Mass405.19
IUPAC Name2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol
SMILESC=C(C)C(CO)C(NP(=O)(c1ccccc1)c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C25H28NO2P/c1-19(2)24(18-27)25(21-12-10-11-20(3)17-21)26-29(28,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,24-25,27H,1,18H2,2-3H3,(H,26,28)
InChIKeyWIZSYVPWPDLCJN-UHFFFAOYSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-diphenylphosphoryl-1-(3-methylphenyl)ethanamine
CID 101267694
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
2,2-bis(3-methylphenyl)ethylphosphonic acid
CID 118195001
(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 89324001
N-[(3-methylphenyl)-phenylmethyl]hydroxylamine
CID 142769620
N-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 72834270
2-[[(3-methylphenyl)-phenylmethyl]amino]propan-1-ol
CID 144917101
2-(3-methylphenyl)propan-1-ol
CID 21478686
3-amino-2-(3-methylphenyl)propan-1-ol
CID 46911824
(2S)-3-amino-2-(3-methylphenyl)propan-1-ol
CID 86327369
(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine
CID 150795814

Frequently Asked Questions

What is the IUPAC name of 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol?
The IUPAC name of 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol (CID 132551525) is 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol.
What is the SMILES notation for 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol?
The canonical SMILES for 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol is C=C(C)C(CO)C(NP(=O)(c1ccccc1)c1ccccc1)c1cccc(C)c1.
What is the InChIKey of 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol?
The InChIKey is WIZSYVPWPDLCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO2P/c1-19(2)24(18-27)25(21-12-10-11-20(3)17-21)26-29(28,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,24-25,27H,1,18H2,2-3H3,(H,26,28).
What are the key properties of 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol?
2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol has a molecular weight of 405.48 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol is sourced from PubChem (CID 132551525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).