N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine

C25H30NO3P — CID 10862782

IUPACN-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)(NC(c1ccccc1)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C25H30NO3P/c1-4-25(30(27,28-2)29-3,20-21-14-8-5-9-15-21)26-24(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,26H,4,20H2,1-3H3
InChIKeyPFOPXRXRTRAIKE-UHFFFAOYSA-N
MW423.49 g/mol
LogP6.20
Rot. Bonds10

About N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine

N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine (PubChem CID 10862782) has the molecular formula C25H30NO3P and a molecular weight of 423.49 g/mol. Its IUPAC name is N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine.

Molecular Properties

Compound NameN-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine
PubChem CID10862782
Molecular FormulaC25H30NO3P
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC NameN-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)(NC(c1ccccc1)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C25H30NO3P/c1-4-25(30(27,28-2)29-3,20-21-14-8-5-9-15-21)26-24(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,26H,4,20H2,1-3H3
InChIKeyPFOPXRXRTRAIKE-UHFFFAOYSA-N
XLogP6.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Fendiline
CID 3336
Fendiline Hydrochloride
CID 5702162
{3-[(4''-Hexyl-biphenyl-4-ylmethyl)-amino]-propyl}-phosphonic acid
CID 10287365
Fendiline, (S)-
CID 6604342
Propylamine, 2-methyl-N-trityl-
CID 76954
N-Ethyl-alpha-phenylbenzeneethanamine
CID 110821
[(1S,3S)-3-(4-Nonyl-benzylamino)-cyclohexyl]-phosphonic acid
CID 44394273
Ethyl(triphenylmethyl)amine
CID 4447360
(3,3-Diphenylpropyl)(1-phenylethyl)ammonium chloride
CID 26154
N-Benzyl-alpha-phenylphenethylamine
CID 410840
N-isopropyl-1,2-diphenylethylamine
CID 110817
[(S)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]phosphonic acid;hydrochloride
CID 49797575

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine?
The IUPAC name of N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine (CID 10862782) is N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine.
What is the SMILES notation for N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine?
The canonical SMILES for N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine is CCC(Cc1ccccc1)(NC(c1ccccc1)c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine?
The InChIKey is PFOPXRXRTRAIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO3P/c1-4-25(30(27,28-2)29-3,20-21-14-8-5-9-15-21)26-24(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,26H,4,20H2,1-3H3.
What are the key properties of N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine?
N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine has a molecular weight of 423.49 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine is sourced from PubChem (CID 10862782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).