N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine

C13H16N4O2 — CID 64546047

IUPACN-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-9-3-4-11(7-12(9)17(18)19)10(2)16-8-13-14-5-6-15-13/h3-7,10,16H,8H2,1-2H3,(H,14,15)
InChIKeyVNNQDLUUHUVZQV-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.48
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine

N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine (PubChem CID 64546047) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
PubChem CID64546047
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-9-3-4-11(7-12(9)17(18)19)10(2)16-8-13-14-5-6-15-13/h3-7,10,16H,8H2,1-2H3,(H,14,15)
InChIKeyVNNQDLUUHUVZQV-UHFFFAOYSA-N
XLogP2.48
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 75483189
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
4-[1-(1H-imidazol-2-ylmethylamino)ethyl]phenol
CID 64547217
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43201422
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104584889
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
(1R)-1-(3-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 81368803
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine (CID 64546047) is N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine is Cc1ccc(C(C)NCc2ncc[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
The InChIKey is VNNQDLUUHUVZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-3-4-11(7-12(9)17(18)19)10(2)16-8-13-14-5-6-15-13/h3-7,10,16H,8H2,1-2H3,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine has a molecular weight of 260.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine is sourced from PubChem (CID 64546047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).