3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline

C12H17ClN2O3 — CID 112740997

IUPAC3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline
SMILESCCOC(C)CNc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C12H17ClN2O3/c1-4-18-8(2)7-14-12-9(3)10(13)5-6-11(12)15(16)17/h5-6,8,14H,4,7H2,1-3H3
InChIKeyNPXVSNHFZAOSGC-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.39
Rot. Bonds6

About 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline

3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline (PubChem CID 112740997) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline
PubChem CID112740997
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline
SMILESCCOC(C)CNc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C12H17ClN2O3/c1-4-18-8(2)7-14-12-9(3)10(13)5-6-11(12)15(16)17/h5-6,8,14H,4,7H2,1-3H3
InChIKeyNPXVSNHFZAOSGC-UHFFFAOYSA-N
XLogP3.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

2,6-dichloro-N-(2-ethoxypropyl)-4-nitroaniline
CID 104917732
2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114264812
3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
CID 112740980
2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate
CID 112740994
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
CID 114271190
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263328
2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
CID 115764354

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline?
The IUPAC name of 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline (CID 112740997) is 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline.
What is the SMILES notation for 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline?
The canonical SMILES for 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline is CCOC(C)CNc1c([N+](=O)[O-])ccc(Cl)c1C.
What is the InChIKey of 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline?
The InChIKey is NPXVSNHFZAOSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-4-18-8(2)7-14-12-9(3)10(13)5-6-11(12)15(16)17/h5-6,8,14H,4,7H2,1-3H3.
What are the key properties of 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline?
3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline has a molecular weight of 272.73 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline is sourced from PubChem (CID 112740997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).