N-bis(2-chlorophenoxy)phosphorylhexan-1-amine

C18H22Cl2NO3P — CID 25064760

IUPACN-bis(2-chlorophenoxy)phosphorylhexan-1-amine
SMILESCCCCCCNP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl
InChIInChI=1S/C18H22Cl2NO3P/c1-2-3-4-9-14-21-25(22,23-17-12-7-5-10-15(17)19)24-18-13-8-6-11-16(18)20/h5-8,10-13H,2-4,9,14H2,1H3,(H,21,22)
InChIKeyAPFSULGLRSHAEZ-UHFFFAOYSA-N
MW402.26 g/mol
LogP6.73
Rot. Bonds10

About N-bis(2-chlorophenoxy)phosphorylhexan-1-amine

N-bis(2-chlorophenoxy)phosphorylhexan-1-amine (PubChem CID 25064760) has the molecular formula C18H22Cl2NO3P and a molecular weight of 402.26 g/mol. Its IUPAC name is N-bis(2-chlorophenoxy)phosphorylhexan-1-amine.

Molecular Properties

Compound NameN-bis(2-chlorophenoxy)phosphorylhexan-1-amine
PubChem CID25064760
Molecular FormulaC18H22Cl2NO3P
Molecular Weight402.26 g/mol
Exact Mass401.07
IUPAC NameN-bis(2-chlorophenoxy)phosphorylhexan-1-amine
SMILESCCCCCCNP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl
InChIInChI=1S/C18H22Cl2NO3P/c1-2-3-4-9-14-21-25(22,23-17-12-7-5-10-15(17)19)24-18-13-8-6-11-16(18)20/h5-8,10-13H,2-4,9,14H2,1H3,(H,21,22)
InChIKeyAPFSULGLRSHAEZ-UHFFFAOYSA-N
XLogP6.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bis(2-chlorophenoxy)phosphorylhexan-1-amine?
The IUPAC name of N-bis(2-chlorophenoxy)phosphorylhexan-1-amine (CID 25064760) is N-bis(2-chlorophenoxy)phosphorylhexan-1-amine.
What is the SMILES notation for N-bis(2-chlorophenoxy)phosphorylhexan-1-amine?
The canonical SMILES for N-bis(2-chlorophenoxy)phosphorylhexan-1-amine is CCCCCCNP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl.
What is the InChIKey of N-bis(2-chlorophenoxy)phosphorylhexan-1-amine?
The InChIKey is APFSULGLRSHAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2NO3P/c1-2-3-4-9-14-21-25(22,23-17-12-7-5-10-15(17)19)24-18-13-8-6-11-16(18)20/h5-8,10-13H,2-4,9,14H2,1H3,(H,21,22).
What are the key properties of N-bis(2-chlorophenoxy)phosphorylhexan-1-amine?
N-bis(2-chlorophenoxy)phosphorylhexan-1-amine has a molecular weight of 402.26 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2-chlorophenoxy)phosphorylhexan-1-amine is sourced from PubChem (CID 25064760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).