3-methyl-5-nitro-N-(3-propoxypropyl)aniline

C13H20N2O3 — CID 112649379

IUPAC3-methyl-5-nitro-N-(3-propoxypropyl)aniline
SMILESCCCOCCCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-3-6-18-7-4-5-14-12-8-11(2)9-13(10-12)15(16)17/h8-10,14H,3-7H2,1-2H3
InChIKeyXLNQUJUITKWIKQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.13
Rot. Bonds8

About 3-methyl-5-nitro-N-(3-propoxypropyl)aniline

3-methyl-5-nitro-N-(3-propoxypropyl)aniline (PubChem CID 112649379) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(3-propoxypropyl)aniline.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(3-propoxypropyl)aniline
PubChem CID112649379
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-methyl-5-nitro-N-(3-propoxypropyl)aniline
SMILESCCCOCCCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-3-6-18-7-4-5-14-12-8-11(2)9-13(10-12)15(16)17/h8-10,14H,3-7H2,1-2H3
InChIKeyXLNQUJUITKWIKQ-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
N-cyclopropyl-4-(3-methyl-5-nitroanilino)butanamide
CID 115981412
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
CID 106338547
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
N-(2-butoxyethyl)-3,5-dimethylaniline
CID 61483002
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-5-nitroaniline
CID 114537666

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(3-propoxypropyl)aniline?
The IUPAC name of 3-methyl-5-nitro-N-(3-propoxypropyl)aniline (CID 112649379) is 3-methyl-5-nitro-N-(3-propoxypropyl)aniline.
What is the SMILES notation for 3-methyl-5-nitro-N-(3-propoxypropyl)aniline?
The canonical SMILES for 3-methyl-5-nitro-N-(3-propoxypropyl)aniline is CCCOCCCNc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-(3-propoxypropyl)aniline?
The InChIKey is XLNQUJUITKWIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-6-18-7-4-5-14-12-8-11(2)9-13(10-12)15(16)17/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 3-methyl-5-nitro-N-(3-propoxypropyl)aniline?
3-methyl-5-nitro-N-(3-propoxypropyl)aniline has a molecular weight of 252.31 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(3-propoxypropyl)aniline is sourced from PubChem (CID 112649379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).