2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline

C17H20N2O2 — CID 43246193

IUPAC2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(C)cc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O2/c1-4-16(14-6-5-7-15(11-14)19(20)21)18-17-9-8-12(2)10-13(17)3/h5-11,16,18H,4H2,1-3H3
InChIKeyCOGLREXPLUGQIJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.77
Rot. Bonds5

About 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline

2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline (PubChem CID 43246193) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
PubChem CID43246193
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(C)cc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O2/c1-4-16(14-6-5-7-15(11-14)19(20)21)18-17-9-8-12(2)10-13(17)3/h5-11,16,18H,4H2,1-3H3
InChIKeyCOGLREXPLUGQIJ-UHFFFAOYSA-N
XLogP4.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.77
H-Bond Donors ≤ 51
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

4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43717054
2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133318
N-[1-(3-chlorophenyl)propyl]-2,4-dimethylaniline
CID 43108475
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246208
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226863
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
CID 79046608

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline?
The IUPAC name of 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline (CID 43246193) is 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline.
What is the SMILES notation for 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline?
The canonical SMILES for 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline is CCC(Nc1ccc(C)cc1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline?
The InChIKey is COGLREXPLUGQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-16(14-6-5-7-15(11-14)19(20)21)18-17-9-8-12(2)10-13(17)3/h5-11,16,18H,4H2,1-3H3.
What are the key properties of 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline?
2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline has a molecular weight of 284.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline is sourced from PubChem (CID 43246193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).