(1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine

C21H30NO3P — CID 10547476

IUPAC(1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine
SMILESCCCCC[C@H](NC(c1ccccc1)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C21H30NO3P/c1-4-5-8-17-20(26(23,24-2)25-3)22-21(18-13-9-6-10-14-18)19-15-11-7-12-16-19/h6-7,9-16,20-22H,4-5,8,17H2,1-3H3/t20-/m1/s1
InChIKeyLCGFKUKBUOCEOH-HXUWFJFHSA-N
MW375.45 g/mol
LogP5.76
Rot. Bonds11

About (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine

(1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine (PubChem CID 10547476) has the molecular formula C21H30NO3P and a molecular weight of 375.45 g/mol. Its IUPAC name is (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine.

Molecular Properties

Compound Name(1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine
PubChem CID10547476
Molecular FormulaC21H30NO3P
Molecular Weight375.45 g/mol
Exact Mass375.20
IUPAC Name(1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine
SMILESCCCCC[C@H](NC(c1ccccc1)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C21H30NO3P/c1-4-5-8-17-20(26(23,24-2)25-3)22-21(18-13-9-6-10-14-18)19-15-11-7-12-16-19/h6-7,9-16,20-22H,4-5,8,17H2,1-3H3/t20-/m1/s1
InChIKeyLCGFKUKBUOCEOH-HXUWFJFHSA-N
XLogP5.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine?
The IUPAC name of (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine (CID 10547476) is (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine.
What is the SMILES notation for (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine?
The canonical SMILES for (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine is CCCCC[C@H](NC(c1ccccc1)c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine?
The InChIKey is LCGFKUKBUOCEOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H30NO3P/c1-4-5-8-17-20(26(23,24-2)25-3)22-21(18-13-9-6-10-14-18)19-15-11-7-12-16-19/h6-7,9-16,20-22H,4-5,8,17H2,1-3H3/t20-/m1/s1.
What are the key properties of (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine?
(1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine has a molecular weight of 375.45 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzhydryl-1-dimethoxyphosphorylhexan-1-amine is sourced from PubChem (CID 10547476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).