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

C12H23ClN3O4PS — CID 123333736

IUPACN-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
SMILESCCCN(CCCl)P(N)(=O)OCc1ccc(C)s1.C[N+](=O)[O-]
InChIInChI=1S/C11H20ClN2O2PS.CH3NO2/c1-3-7-14(8-6-12)17(13,15)16-9-11-5-4-10(2)18-11;1-2(3)4/h4-5H,3,6-9H2,1-2H3,(H2,13,15);1H3
InChIKeyIGCRZMUEUYZGGE-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.48
Rot. Bonds8

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

N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane (PubChem CID 123333736) has the molecular formula C12H23ClN3O4PS and a molecular weight of 371.83 g/mol. Its IUPAC name is N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane.

Molecular Properties

Compound NameN-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
PubChem CID123333736
Molecular FormulaC12H23ClN3O4PS
Molecular Weight371.83 g/mol
Exact Mass371.08
IUPAC NameN-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
SMILESCCCN(CCCl)P(N)(=O)OCc1ccc(C)s1.C[N+](=O)[O-]
InChIInChI=1S/C11H20ClN2O2PS.CH3NO2/c1-3-7-14(8-6-12)17(13,15)16-9-11-5-4-10(2)18-11;1-2(3)4/h4-5H,3,6-9H2,1-2H3,(H2,13,15);1H3
InChIKeyIGCRZMUEUYZGGE-UHFFFAOYSA-N
XLogP3.48
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane?
The IUPAC name of N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane (CID 123333736) is N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane.
What is the SMILES notation for N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane?
The canonical SMILES for N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane is CCCN(CCCl)P(N)(=O)OCc1ccc(C)s1.C[N+](=O)[O-].
What is the InChIKey of N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane?
The InChIKey is IGCRZMUEUYZGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN2O2PS.CH3NO2/c1-3-7-14(8-6-12)17(13,15)16-9-11-5-4-10(2)18-11;1-2(3)4/h4-5H,3,6-9H2,1-2H3,(H2,13,15);1H3.
What are the key properties of N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane?
N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane has a molecular weight of 371.83 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane is sourced from PubChem (CID 123333736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).