N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine

C10H22Cl3N2O3P — CID 3060586

IUPACN-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine
SMILESCOCCCNP(=O)(OCCCl)N(CCCl)CCCl
InChIInChI=1S/C10H22Cl3N2O3P/c1-17-9-2-6-14-19(16,18-10-5-13)15(7-3-11)8-4-12/h2-10H2,1H3,(H,14,16)
InChIKeyQTZYCFAYAIEITH-UHFFFAOYSA-N
MW355.63 g/mol
LogP2.76
Rot. Bonds13

About N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine

N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine (PubChem CID 3060586) has the molecular formula C10H22Cl3N2O3P and a molecular weight of 355.63 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine
PubChem CID3060586
Molecular FormulaC10H22Cl3N2O3P
Molecular Weight355.63 g/mol
Exact Mass354.04
IUPAC NameN-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine
SMILESCOCCCNP(=O)(OCCCl)N(CCCl)CCCl
InChIInChI=1S/C10H22Cl3N2O3P/c1-17-9-2-6-14-19(16,18-10-5-13)15(7-3-11)8-4-12/h2-10H2,1H3,(H,14,16)
InChIKeyQTZYCFAYAIEITH-UHFFFAOYSA-N
XLogP2.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine?
The IUPAC name of N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine (CID 3060586) is N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine is COCCCNP(=O)(OCCCl)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine?
The InChIKey is QTZYCFAYAIEITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22Cl3N2O3P/c1-17-9-2-6-14-19(16,18-10-5-13)15(7-3-11)8-4-12/h2-10H2,1H3,(H,14,16).
What are the key properties of N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine?
N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine has a molecular weight of 355.63 g/mol, XLogP of 2.76, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine is sourced from PubChem (CID 3060586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).