1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine

C18H40NO3P — CID 87440286

IUPAC1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine
SMILESCCCCCCCCCC(CCP(=O)(OCC)OCC)N(C)C
InChIInChI=1S/C18H40NO3P/c1-6-9-10-11-12-13-14-15-18(19(4)5)16-17-23(20,21-7-2)22-8-3/h18H,6-17H2,1-5H3
InChIKeyXGJLOOAQXZORLK-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.71
Rot. Bonds16

About 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine

1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine (PubChem CID 87440286) has the molecular formula C18H40NO3P and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine
PubChem CID87440286
Molecular FormulaC18H40NO3P
Molecular Weight349.50 g/mol
Exact Mass349.27
IUPAC Name1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine
SMILESCCCCCCCCCC(CCP(=O)(OCC)OCC)N(C)C
InChIInChI=1S/C18H40NO3P/c1-6-9-10-11-12-13-14-15-18(19(4)5)16-17-23(20,21-7-2)22-8-3/h18H,6-17H2,1-5H3
InChIKeyXGJLOOAQXZORLK-UHFFFAOYSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
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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Related Compounds

(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
1-diethoxyphosphorylundecane
CID 57360026
1-diethoxyphosphoryldecane
CID 2773697
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
N,N-dimethylicosan-5-amine
CID 19862397
N,N-dimethyl-1-trimethoxysilylicosan-7-amine;hydrochloride
CID 173427535
1-diethoxyphosphoryldodecan-2-ol
CID 10448817
diethyl hydrogen phosphate;2-[hexacosan-13-yl(methyl)amino]ethanol
CID 87981074
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
N,N-dimethyltetracos-17-en-9-amine
CID 123150200

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine?
The IUPAC name of 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine (CID 87440286) is 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine.
What is the SMILES notation for 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine?
The canonical SMILES for 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine is CCCCCCCCCC(CCP(=O)(OCC)OCC)N(C)C.
What is the InChIKey of 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine?
The InChIKey is XGJLOOAQXZORLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40NO3P/c1-6-9-10-11-12-13-14-15-18(19(4)5)16-17-23(20,21-7-2)22-8-3/h18H,6-17H2,1-5H3.
What are the key properties of 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine?
1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine has a molecular weight of 349.50 g/mol, XLogP of 5.71, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine is sourced from PubChem (CID 87440286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).