N-(2-methyl-4-nitrophenyl)-N-propylacetamide

C12H16N2O3 — CID 142884407

IUPACN-(2-methyl-4-nitrophenyl)-N-propylacetamide
SMILESCCCN(C(C)=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H16N2O3/c1-4-7-13(10(3)15)12-6-5-11(14(16)17)8-9(12)2/h5-6,8H,4,7H2,1-3H3
InChIKeyXBVOTTDDNDKTCW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.67
Rot. Bonds4

About N-(2-methyl-4-nitrophenyl)-N-propylacetamide

N-(2-methyl-4-nitrophenyl)-N-propylacetamide (PubChem CID 142884407) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-N-propylacetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-N-propylacetamide
PubChem CID142884407
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-(2-methyl-4-nitrophenyl)-N-propylacetamide
SMILESCCCN(C(C)=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H16N2O3/c1-4-7-13(10(3)15)12-6-5-11(14(16)17)8-9(12)2/h5-6,8H,4,7H2,1-3H3
InChIKeyXBVOTTDDNDKTCW-UHFFFAOYSA-N
XLogP2.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-decyl-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 165349673
N-(2-chloroethoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 121223351
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
5-nitro-2-(N-propylanilino)benzoic acid
CID 54352931
2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate
CID 154499165
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
CID 11379268
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-N-propylacetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-N-propylacetamide (CID 142884407) is N-(2-methyl-4-nitrophenyl)-N-propylacetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-N-propylacetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-N-propylacetamide is CCCN(C(C)=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-N-propylacetamide?
The InChIKey is XBVOTTDDNDKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-7-13(10(3)15)12-6-5-11(14(16)17)8-9(12)2/h5-6,8H,4,7H2,1-3H3.
What are the key properties of N-(2-methyl-4-nitrophenyl)-N-propylacetamide?
N-(2-methyl-4-nitrophenyl)-N-propylacetamide has a molecular weight of 236.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-N-propylacetamide is sourced from PubChem (CID 142884407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).