N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine

C18H27N2O3P — CID 10959044

IUPACN-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine
SMILESCCCCNC(c1ccnc2ccccc12)P(=O)(OCC)OCC
InChIInChI=1S/C18H27N2O3P/c1-4-7-13-20-18(24(21,22-5-2)23-6-3)16-12-14-19-17-11-9-8-10-15(16)17/h8-12,14,18,20H,4-7,13H2,1-3H3
InChIKeyWZBCNQNIQXOYNS-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.89
Rot. Bonds10

About N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine

N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine (PubChem CID 10959044) has the molecular formula C18H27N2O3P and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine
PubChem CID10959044
Molecular FormulaC18H27N2O3P
Molecular Weight350.40 g/mol
Exact Mass350.18
IUPAC NameN-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine
SMILESCCCCNC(c1ccnc2ccccc12)P(=O)(OCC)OCC
InChIInChI=1S/C18H27N2O3P/c1-4-7-13-20-18(24(21,22-5-2)23-6-3)16-12-14-19-17-11-9-8-10-15(16)17/h8-12,14,18,20H,4-7,13H2,1-3H3
InChIKeyWZBCNQNIQXOYNS-UHFFFAOYSA-N
XLogP4.89
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine?
The IUPAC name of N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine (CID 10959044) is N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine?
The canonical SMILES for N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine is CCCCNC(c1ccnc2ccccc12)P(=O)(OCC)OCC.
What is the InChIKey of N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine?
The InChIKey is WZBCNQNIQXOYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2O3P/c1-4-7-13-20-18(24(21,22-5-2)23-6-3)16-12-14-19-17-11-9-8-10-15(16)17/h8-12,14,18,20H,4-7,13H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine?
N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine has a molecular weight of 350.40 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(quinolin-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 10959044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).