N-butyl-1-diethoxyphosphorylcyclohexan-1-amine

C14H30NO3P — CID 91339737

IUPACN-butyl-1-diethoxyphosphorylcyclohexan-1-amine
SMILESCCCCNC1(P(=O)(OCC)OCC)CCCCC1
InChIInChI=1S/C14H30NO3P/c1-4-7-13-15-14(11-9-8-10-12-14)19(16,17-5-2)18-6-3/h15H,4-13H2,1-3H3
InChIKeyPBLCSXBJWHIBIX-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.30
Rot. Bonds9

About N-butyl-1-diethoxyphosphorylcyclohexan-1-amine

N-butyl-1-diethoxyphosphorylcyclohexan-1-amine (PubChem CID 91339737) has the molecular formula C14H30NO3P and a molecular weight of 291.37 g/mol. Its IUPAC name is N-butyl-1-diethoxyphosphorylcyclohexan-1-amine.

Molecular Properties

Compound NameN-butyl-1-diethoxyphosphorylcyclohexan-1-amine
PubChem CID91339737
Molecular FormulaC14H30NO3P
Molecular Weight291.37 g/mol
Exact Mass291.20
IUPAC NameN-butyl-1-diethoxyphosphorylcyclohexan-1-amine
SMILESCCCCNC1(P(=O)(OCC)OCC)CCCCC1
InChIInChI=1S/C14H30NO3P/c1-4-7-13-15-14(11-9-8-10-12-14)19(16,17-5-2)18-6-3/h15H,4-13H2,1-3H3
InChIKeyPBLCSXBJWHIBIX-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.30
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 N-butyl-1-diethoxyphosphorylcyclohexan-1-amine?
The IUPAC name of N-butyl-1-diethoxyphosphorylcyclohexan-1-amine (CID 91339737) is N-butyl-1-diethoxyphosphorylcyclohexan-1-amine.
What is the SMILES notation for N-butyl-1-diethoxyphosphorylcyclohexan-1-amine?
The canonical SMILES for N-butyl-1-diethoxyphosphorylcyclohexan-1-amine is CCCCNC1(P(=O)(OCC)OCC)CCCCC1.
What is the InChIKey of N-butyl-1-diethoxyphosphorylcyclohexan-1-amine?
The InChIKey is PBLCSXBJWHIBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO3P/c1-4-7-13-15-14(11-9-8-10-12-14)19(16,17-5-2)18-6-3/h15H,4-13H2,1-3H3.
What are the key properties of N-butyl-1-diethoxyphosphorylcyclohexan-1-amine?
N-butyl-1-diethoxyphosphorylcyclohexan-1-amine has a molecular weight of 291.37 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-diethoxyphosphorylcyclohexan-1-amine is sourced from PubChem (CID 91339737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).