N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine

C21H30NOP — CID 2251614

IUPACN-butyl-N-(diphenylphosphorylmethyl)butan-1-amine
SMILESCCCCN(CCCC)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H30NOP/c1-3-5-17-22(18-6-4-2)19-24(23,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16H,3-6,17-19H2,1-2H3
InChIKeyXJQIGSCALQOCRA-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.86
Rot. Bonds10

About N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine

N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine (PubChem CID 2251614) has the molecular formula C21H30NOP and a molecular weight of 343.45 g/mol. Its IUPAC name is N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-(diphenylphosphorylmethyl)butan-1-amine
PubChem CID2251614
Molecular FormulaC21H30NOP
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC NameN-butyl-N-(diphenylphosphorylmethyl)butan-1-amine
SMILESCCCCN(CCCC)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H30NOP/c1-3-5-17-22(18-6-4-2)19-24(23,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16H,3-6,17-19H2,1-2H3
InChIKeyXJQIGSCALQOCRA-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine?
The IUPAC name of N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine (CID 2251614) is N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine.
What is the SMILES notation for N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine?
The canonical SMILES for N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine is CCCCN(CCCC)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine?
The InChIKey is XJQIGSCALQOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NOP/c1-3-5-17-22(18-6-4-2)19-24(23,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16H,3-6,17-19H2,1-2H3.
What are the key properties of N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine?
N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine has a molecular weight of 343.45 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(diphenylphosphorylmethyl)butan-1-amine is sourced from PubChem (CID 2251614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).