3-methyl-4-nitro-N-(3-phenoxypropyl)aniline

C16H18N2O3 — CID 60969199

IUPAC3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
SMILESCc1cc(NCCCOc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-13-12-14(8-9-16(13)18(19)20)17-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,17H,5,10-11H2,1H3
InChIKeyNALNILDYWNEHGC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.78
Rot. Bonds7

About 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline

3-methyl-4-nitro-N-(3-phenoxypropyl)aniline (PubChem CID 60969199) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
PubChem CID60969199
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
SMILESCc1cc(NCCCOc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-13-12-14(8-9-16(13)18(19)20)17-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,17H,5,10-11H2,1H3
InChIKeyNALNILDYWNEHGC-UHFFFAOYSA-N
XLogP3.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.78
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'}

Analyze 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
5-methyl-4-nitro-N-(3-phenoxypropyl)pyridin-2-amine
CID 83266871
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
3-methyl-4-nitro-N-octylaniline
CID 55191806
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
CID 63237763
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
2-methyl-4-(2-phenoxyethylamino)benzaldehyde
CID 154188112

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline?
The IUPAC name of 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline (CID 60969199) is 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline?
The canonical SMILES for 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline is Cc1cc(NCCCOc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline?
The InChIKey is NALNILDYWNEHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-13-12-14(8-9-16(13)18(19)20)17-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,17H,5,10-11H2,1H3.
What are the key properties of 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline?
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline has a molecular weight of 286.33 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(3-phenoxypropyl)aniline is sourced from PubChem (CID 60969199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).