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

C14H20ClN3O3 — CID 60704014

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-4-17(5-2)14(19)10-16(3)9-11-8-12(18(20)21)6-7-13(11)15/h6-8H,4-5,9-10H2,1-3H3
InChIKeyJNMKZUGQEUNZSC-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.55
Rot. Bonds7

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

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide (PubChem CID 60704014) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
PubChem CID60704014
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-4-17(5-2)14(19)10-16(3)9-11-8-12(18(20)21)6-7-13(11)15/h6-8H,4-5,9-10H2,1-3H3
InChIKeyJNMKZUGQEUNZSC-UHFFFAOYSA-N
XLogP2.55
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.55
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-dimethylacetamide
CID 43216548
N,N-diethyl-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 134044889
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-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
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-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202842
2-[(3-chloro-2-hydroxyphenyl)methyl-methylamino]-N,N-diethylacetamide
CID 112553294
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide (CID 60704014) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide?
The InChIKey is JNMKZUGQEUNZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-17(5-2)14(19)10-16(3)9-11-8-12(18(20)21)6-7-13(11)15/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide has a molecular weight of 313.79 g/mol, XLogP of 2.55, 7 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-diethylacetamide is sourced from PubChem (CID 60704014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).