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

C12H18ClN3O2 — CID 62636775

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H18ClN3O2/c1-3-15(2)7-6-14-9-10-4-5-11(16(17)18)8-12(10)13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyQOOCRRGCKOLHEL-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.29
Rot. Bonds7

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

N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 62636775) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID62636775
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H18ClN3O2/c1-3-15(2)7-6-14-9-10-4-5-11(16(17)18)8-12(10)13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyQOOCRRGCKOLHEL-UHFFFAOYSA-N
XLogP2.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080782
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62635543
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 104854071
N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 62640169
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (CID 62636775) is N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is QOOCRRGCKOLHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-3-15(2)7-6-14-9-10-4-5-11(16(17)18)8-12(10)13/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 271.75 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62636775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).