N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline

C13H16N4O2 — CID 61482429

IUPACN-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)Cn1ccnc1
InChIInChI=1S/C13H16N4O2/c1-10-7-12(17(18)19)3-4-13(10)15-11(2)8-16-6-5-14-9-16/h3-7,9,11,15H,8H2,1-2H3
InChIKeySVAPBPRTPYSVIQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.60
Rot. Bonds5

About N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline

N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline (PubChem CID 61482429) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
PubChem CID61482429
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)Cn1ccnc1
InChIInChI=1S/C13H16N4O2/c1-10-7-12(17(18)19)3-4-13(10)15-11(2)8-16-6-5-14-9-16/h3-7,9,11,15H,8H2,1-2H3
InChIKeySVAPBPRTPYSVIQ-UHFFFAOYSA-N
XLogP2.60
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.60
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-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine
CID 54958624
3-hydrazinyl-N-(1-imidazol-1-ylpropan-2-yl)-2-nitroaniline
CID 80896955
5-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-iodo-2-nitroaniline
CID 66100831
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide
CID 61479680
5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 61461042
4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
CID 114901585
2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
CID 71981977
N-(1-imidazol-1-ylpropan-2-yl)-3-methyl-4-(methylamino)benzamide
CID 63213990
2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
CID 107533388
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 80782851

Frequently Asked Questions

What is the IUPAC name of N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline?
The IUPAC name of N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline (CID 61482429) is N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline.
What is the SMILES notation for N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline?
The canonical SMILES for N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NC(C)Cn1ccnc1.
What is the InChIKey of N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline?
The InChIKey is SVAPBPRTPYSVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10-7-12(17(18)19)3-4-13(10)15-11(2)8-16-6-5-14-9-16/h3-7,9,11,15H,8H2,1-2H3.
What are the key properties of N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline?
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline has a molecular weight of 260.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 61482429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).