N,N-bis(diphenylphosphorylmethyl)butan-1-amine

C30H33NO2P2 — CID 12987934

IUPACN,N-bis(diphenylphosphorylmethyl)butan-1-amine
SMILESCCCCN(CP(=O)(c1ccccc1)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO2P2/c1-2-3-24-31(25-34(32,27-16-8-4-9-17-27)28-18-10-5-11-19-28)26-35(33,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23H,2-3,24-26H2,1H3
InChIKeyMXMLIXGDKMKNIG-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.03
Rot. Bonds11

About N,N-bis(diphenylphosphorylmethyl)butan-1-amine

N,N-bis(diphenylphosphorylmethyl)butan-1-amine (PubChem CID 12987934) has the molecular formula C30H33NO2P2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N,N-bis(diphenylphosphorylmethyl)butan-1-amine.

Molecular Properties

Compound NameN,N-bis(diphenylphosphorylmethyl)butan-1-amine
PubChem CID12987934
Molecular FormulaC30H33NO2P2
Molecular Weight501.55 g/mol
Exact Mass501.20
IUPAC NameN,N-bis(diphenylphosphorylmethyl)butan-1-amine
SMILESCCCCN(CP(=O)(c1ccccc1)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO2P2/c1-2-3-24-31(25-34(32,27-16-8-4-9-17-27)28-18-10-5-11-19-28)26-35(33,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23H,2-3,24-26H2,1H3
InChIKeyMXMLIXGDKMKNIG-UHFFFAOYSA-N
XLogP6.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.03
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 N,N-bis(diphenylphosphorylmethyl)butan-1-amine?
The IUPAC name of N,N-bis(diphenylphosphorylmethyl)butan-1-amine (CID 12987934) is N,N-bis(diphenylphosphorylmethyl)butan-1-amine.
What is the SMILES notation for N,N-bis(diphenylphosphorylmethyl)butan-1-amine?
The canonical SMILES for N,N-bis(diphenylphosphorylmethyl)butan-1-amine is CCCCN(CP(=O)(c1ccccc1)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-bis(diphenylphosphorylmethyl)butan-1-amine?
The InChIKey is MXMLIXGDKMKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2P2/c1-2-3-24-31(25-34(32,27-16-8-4-9-17-27)28-18-10-5-11-19-28)26-35(33,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23H,2-3,24-26H2,1H3.
What are the key properties of N,N-bis(diphenylphosphorylmethyl)butan-1-amine?
N,N-bis(diphenylphosphorylmethyl)butan-1-amine has a molecular weight of 501.55 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(diphenylphosphorylmethyl)butan-1-amine is sourced from PubChem (CID 12987934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).