N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine

C15H26Cl3N2O2PS — CID 58463576

IUPACN-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)P(=O)(OCc1ccc(C)s1)N(CCCl)CCCl
InChIInChI=1S/C15H26Cl3N2O2PS/c1-3-9-19(10-6-16)23(21,20(11-7-17)12-8-18)22-13-15-5-4-14(2)24-15/h4-5H,3,6-13H2,1-2H3
InChIKeyKCQDQHMYOAVKQA-UHFFFAOYSA-N
MW435.79 g/mol
LogP5.41
Rot. Bonds13

About N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine

N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine (PubChem CID 58463576) has the molecular formula C15H26Cl3N2O2PS and a molecular weight of 435.79 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
PubChem CID58463576
Molecular FormulaC15H26Cl3N2O2PS
Molecular Weight435.79 g/mol
Exact Mass434.05
IUPAC NameN-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)P(=O)(OCc1ccc(C)s1)N(CCCl)CCCl
InChIInChI=1S/C15H26Cl3N2O2PS/c1-3-9-19(10-6-16)23(21,20(11-7-17)12-8-18)22-13-15-5-4-14(2)24-15/h4-5H,3,6-13H2,1-2H3
InChIKeyKCQDQHMYOAVKQA-UHFFFAOYSA-N
XLogP5.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.79
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
CID 123333736
N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 163745030
2-(methoxymethyl)-5-methylthiophene
CID 15121011
2-methyl-5-(phosphorosooxymethyl)thiophene
CID 69098065
2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 65064587
N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 89385563
N-(2-chloroethyl)-N-ethyl-5-methylthiophene-2-sulfonamide
CID 63397238
2-methyl-1-[(5-methylthiophen-2-yl)methyl-propylamino]propan-2-ol
CID 24714219
N-[(5-methylthiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62556138
N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 4720465
2-chloro-N-methyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 166403146
acetylene;ethane;2-ethyl-5-methylthiophene
CID 143080420

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The IUPAC name of N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine (CID 58463576) is N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine is CCCN(CCCl)P(=O)(OCc1ccc(C)s1)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The InChIKey is KCQDQHMYOAVKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26Cl3N2O2PS/c1-3-9-19(10-6-16)23(21,20(11-7-17)12-8-18)22-13-15-5-4-14(2)24-15/h4-5H,3,6-13H2,1-2H3.
What are the key properties of N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine has a molecular weight of 435.79 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine is sourced from PubChem (CID 58463576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).