4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol

C10H22Cl3N2O3P — CID 3060572

IUPAC4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol
SMILESO=P(NCCCCO)(OCCCl)N(CCCl)CCCl
InChIInChI=1S/C10H22Cl3N2O3P/c11-3-7-15(8-4-12)19(17,18-10-5-13)14-6-1-2-9-16/h16H,1-10H2,(H,14,17)
InChIKeyXXBMSTCOPVXLOM-UHFFFAOYSA-N
MW355.63 g/mol
LogP2.49
Rot. Bonds13

About 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol

4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol (PubChem CID 3060572) has the molecular formula C10H22Cl3N2O3P and a molecular weight of 355.63 g/mol. Its IUPAC name is 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol
PubChem CID3060572
Molecular FormulaC10H22Cl3N2O3P
Molecular Weight355.63 g/mol
Exact Mass354.04
IUPAC Name4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol
SMILESO=P(NCCCCO)(OCCCl)N(CCCl)CCCl
InChIInChI=1S/C10H22Cl3N2O3P/c11-3-7-15(8-4-12)19(17,18-10-5-13)14-6-1-2-9-16/h16H,1-10H2,(H,14,17)
InChIKeyXXBMSTCOPVXLOM-UHFFFAOYSA-N
XLogP2.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.63
LogP ≤ 52.49
H-Bond Donors ≤ 52
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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Related Compounds

N-[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]-3-methoxypropan-1-amine
CID 3060586
(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
CID 10576515
bis(2-chloroethylamino)phosphinic acid;3-bromopropan-1-ol;(2-chloroethylamino)-[2-chloroethyl(3-hydroxypropyl)amino]phosphinic acid;methane;molecular iodine;hydroiodide
CID 165055108
N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10004032
methanesulfonic acid;4-methoxybutan-1-ol
CID 71419271
bis(2-chloroethoxy)phosphorylformaldehyde
CID 71358055
2-chloroethoxyphosphonamidic acid
CID 154086077
methyl 2-[[bis(2-chloroethyl)amino-ethoxyphosphoryl]amino]-3-methylbutanoate
CID 10044227
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
4-difluorophosphoryloxybutan-1-ol
CID 178182563
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
[bis(2-chloroethyl)amino-hydroxyphosphoryl]-bis(2-chloroethyl)-(2-hydroxyethyl)azanium
CID 18677041

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol?
The IUPAC name of 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol (CID 3060572) is 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol.
What is the SMILES notation for 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol?
The canonical SMILES for 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol is O=P(NCCCCO)(OCCCl)N(CCCl)CCCl.
What is the InChIKey of 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol?
The InChIKey is XXBMSTCOPVXLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22Cl3N2O3P/c11-3-7-15(8-4-12)19(17,18-10-5-13)14-6-1-2-9-16/h16H,1-10H2,(H,14,17).
What are the key properties of 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol?
4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol has a molecular weight of 355.63 g/mol, XLogP of 2.49, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]butan-1-ol is sourced from PubChem (CID 3060572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).