1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine

C10H15Cl2N2OP — CID 168876205

IUPAC1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine
SMILESCC(N)(Cl)P(=O)(c1ccccc1)C(C)(N)Cl
InChIInChI=1S/C10H15Cl2N2OP/c1-9(11,13)16(15,10(2,12)14)8-6-4-3-5-7-8/h3-7H,13-14H2,1-2H3
InChIKeyFNKNGDURHREWPO-UHFFFAOYSA-N
MW281.12 g/mol
LogP2.42
Rot. Bonds3

About 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine

1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine (PubChem CID 168876205) has the molecular formula C10H15Cl2N2OP and a molecular weight of 281.12 g/mol. Its IUPAC name is 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine.

Molecular Properties

Compound Name1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine
PubChem CID168876205
Molecular FormulaC10H15Cl2N2OP
Molecular Weight281.12 g/mol
Exact Mass280.03
IUPAC Name1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine
SMILESCC(N)(Cl)P(=O)(c1ccccc1)C(C)(N)Cl
InChIInChI=1S/C10H15Cl2N2OP/c1-9(11,13)16(15,10(2,12)14)8-6-4-3-5-7-8/h3-7H,13-14H2,1-2H3
InChIKeyFNKNGDURHREWPO-UHFFFAOYSA-N
XLogP2.42
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine?
The IUPAC name of 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine (CID 168876205) is 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine.
What is the SMILES notation for 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine?
The canonical SMILES for 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine is CC(N)(Cl)P(=O)(c1ccccc1)C(C)(N)Cl.
What is the InChIKey of 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine?
The InChIKey is FNKNGDURHREWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N2OP/c1-9(11,13)16(15,10(2,12)14)8-6-4-3-5-7-8/h3-7H,13-14H2,1-2H3.
What are the key properties of 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine?
1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine has a molecular weight of 281.12 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine is sourced from PubChem (CID 168876205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).