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

C14H18N4O2 — CID 66131177

IUPAC3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H18N4O2/c1-3-6-17-10-15-8-13(17)9-16-12-4-5-14(18(19)20)11(2)7-12/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyCSYVRZFCKOWFRA-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.12
Rot. Bonds6

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

3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline (PubChem CID 66131177) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
PubChem CID66131177
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H18N4O2/c1-3-6-17-10-15-8-13(17)9-16-12-4-5-14(18(19)20)11(2)7-12/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyCSYVRZFCKOWFRA-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

N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
CID 66133434
2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132333
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
3-fluoro-5-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 79054956
2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
3-[(3-propylimidazol-4-yl)methylamino]phenol
CID 66134782
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132384
4-butyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134569
3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134358
3-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline (CID 66131177) is 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline is CCCn1cncc1CNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
The InChIKey is CSYVRZFCKOWFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-6-17-10-15-8-13(17)9-16-12-4-5-14(18(19)20)11(2)7-12/h4-5,7-8,10,16H,3,6,9H2,1-2H3.
What are the key properties of 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline?
3-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 3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66131177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).