N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C13H20ClN3O3 — CID 62843095

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20ClN3O3/c1-16(7-8-20-2)6-5-15-10-11-3-4-12(14)9-13(11)17(18)19/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyCAXCRUWGNLUDBP-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.92
Rot. Bonds9

About N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 62843095) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID62843095
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20ClN3O3/c1-16(7-8-20-2)6-5-15-10-11-3-4-12(14)9-13(11)17(18)19/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyCAXCRUWGNLUDBP-UHFFFAOYSA-N
XLogP1.92
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 62843095) is N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is CAXCRUWGNLUDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-16(7-8-20-2)6-5-15-10-11-3-4-12(14)9-13(11)17(18)19/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 301.77 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62843095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).