2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride

C12H17Cl3N2O3 — CID 12642797

IUPAC2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16Cl2N2O3.ClH/c1-19-12-3-2-10(8-11(12)16(17)18)9-15(6-4-13)7-5-14;/h2-3,8H,4-7,9H2,1H3;1H
InChIKeyKQBVNBUWPUIXDB-UHFFFAOYSA-N
MW343.64 g/mol
LogP3.30
Rot. Bonds8

About 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride

2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride (PubChem CID 12642797) has the molecular formula C12H17Cl3N2O3 and a molecular weight of 343.64 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
PubChem CID12642797
Molecular FormulaC12H17Cl3N2O3
Molecular Weight343.64 g/mol
Exact Mass342.03
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16Cl2N2O3.ClH/c1-19-12-3-2-10(8-11(12)16(17)18)9-15(6-4-13)7-5-14;/h2-3,8H,4-7,9H2,1H3;1H
InChIKeyKQBVNBUWPUIXDB-UHFFFAOYSA-N
XLogP3.30
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.64
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
CID 23912116
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
CID 87015074
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
2-[[(4-methoxy-3-nitrophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 109397985
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride (CID 12642797) is 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride is COc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is KQBVNBUWPUIXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3.ClH/c1-19-12-3-2-10(8-11(12)16(17)18)9-15(6-4-13)7-5-14;/h2-3,8H,4-7,9H2,1H3;1H.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride?
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 343.64 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 12642797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).