2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline

C14H18N4O2 — CID 66132333

IUPAC2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N4O2/c1-3-6-17-10-15-8-13(17)9-16-14-5-4-12(18(19)20)7-11(14)2/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyLUFLGQYIYCUILV-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.12
Rot. Bonds6

About 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline

2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline (PubChem CID 66132333) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
PubChem CID66132333
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N4O2/c1-3-6-17-10-15-8-13(17)9-16-14-5-4-12(18(19)20)7-11(14)2/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyLUFLGQYIYCUILV-UHFFFAOYSA-N
XLogP3.12
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66131177
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647
5-fluoro-2-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132522
6-chloro-4-methyl-N-[(3-propylimidazol-4-yl)methyl]pyridin-3-amine
CID 114256350
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
2,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132507
2,4-dibromo-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66130335
2-fluoro-3-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 114254514
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The IUPAC name of 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline (CID 66132333) is 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline is CCCn1cncc1CNc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The InChIKey is LUFLGQYIYCUILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-6-17-10-15-8-13(17)9-16-14-5-4-12(18(19)20)7-11(14)2/h4-5,7-8,10,16H,3,6,9H2,1-2H3.
What are the key properties of 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline has a molecular weight of 274.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66132333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).