4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline

C13H20N2O3 — CID 133382011

IUPAC4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
SMILESCc1ccc(NCCCOC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-4-7-14-12-6-5-11(3)9-13(12)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyGMEYDVCQWXRLMI-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.13
Rot. Bonds7

About 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline

4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline (PubChem CID 133382011) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
PubChem CID133382011
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
SMILESCc1ccc(NCCCOC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-4-7-14-12-6-5-11(3)9-13(12)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyGMEYDVCQWXRLMI-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.13
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

3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
CID 24761455
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
4-methyl-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 114136517
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline?
The IUPAC name of 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline (CID 133382011) is 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline.
What is the SMILES notation for 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline?
The canonical SMILES for 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline is Cc1ccc(NCCCOC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline?
The InChIKey is GMEYDVCQWXRLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)18-8-4-7-14-12-6-5-11(3)9-13(12)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3.
What are the key properties of 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline?
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline has a molecular weight of 252.31 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline is sourced from PubChem (CID 133382011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).