N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine

C17H20Cl2NO3P — CID 19734019

IUPACN-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine
SMILESCCCCN(C)P(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C17H20Cl2NO3P/c1-3-4-11-20(2)24(21,22-16-9-5-7-14(18)12-16)23-17-10-6-8-15(19)13-17/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyWRAATVOGRXQCCN-UHFFFAOYSA-N
MW388.23 g/mol
LogP6.29
Rot. Bonds8

About N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine

N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine (PubChem CID 19734019) has the molecular formula C17H20Cl2NO3P and a molecular weight of 388.23 g/mol. Its IUPAC name is N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine
PubChem CID19734019
Molecular FormulaC17H20Cl2NO3P
Molecular Weight388.23 g/mol
Exact Mass387.06
IUPAC NameN-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine
SMILESCCCCN(C)P(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C17H20Cl2NO3P/c1-3-4-11-20(2)24(21,22-16-9-5-7-14(18)12-16)23-17-10-6-8-15(19)13-17/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyWRAATVOGRXQCCN-UHFFFAOYSA-N
XLogP6.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.23
LogP ≤ 56.29
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-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine?
The IUPAC name of N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine (CID 19734019) is N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine.
What is the SMILES notation for N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine?
The canonical SMILES for N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine is CCCCN(C)P(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1.
What is the InChIKey of N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine?
The InChIKey is WRAATVOGRXQCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2NO3P/c1-3-4-11-20(2)24(21,22-16-9-5-7-14(18)12-16)23-17-10-6-8-15(19)13-17/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine?
N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine has a molecular weight of 388.23 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(3-chlorophenoxy)phosphoryl-N-methylbutan-1-amine is sourced from PubChem (CID 19734019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).