2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide

C12H16ClN3O3 — CID 43216548

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
SMILESCN(CC(=O)N(C)C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-14(2)12(17)8-15(3)7-9-6-10(16(18)19)4-5-11(9)13/h4-6H,7-8H2,1-3H3
InChIKeyQIEAKSHOLWAHAW-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.77
Rot. Bonds5

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide (PubChem CID 43216548) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
PubChem CID43216548
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
SMILESCN(CC(=O)N(C)C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-14(2)12(17)8-15(3)7-9-6-10(16(18)19)4-5-11(9)13/h4-6H,7-8H2,1-3H3
InChIKeyQIEAKSHOLWAHAW-UHFFFAOYSA-N
XLogP1.77
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24682203
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40881761
N,N-diethyl-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 134044889
methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate
CID 18150303
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
methyl 5-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46564097

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide (CID 43216548) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide is CN(CC(=O)N(C)C)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is QIEAKSHOLWAHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-14(2)12(17)8-15(3)7-9-6-10(16(18)19)4-5-11(9)13/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 285.73 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 43216548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).