3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine

C15H20N4O3 — CID 119124841

IUPAC3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine
SMILESCOc1ccc(CNCC(C)Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-12(10-18-6-5-16-11-18)8-17-9-13-3-4-15(22-2)14(7-13)19(20)21/h3-7,11-12,17H,8-10H2,1-2H3
InChIKeyLVIRTYBPEHGDDU-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.23
Rot. Bonds8

About 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine

3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 119124841) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine
PubChem CID119124841
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine
SMILESCOc1ccc(CNCC(C)Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-12(10-18-6-5-16-11-18)8-17-9-13-3-4-15(22-2)14(7-13)19(20)21/h3-7,11-12,17H,8-10H2,1-2H3
InChIKeyLVIRTYBPEHGDDU-UHFFFAOYSA-N
XLogP2.23
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-imidazol-1-yl-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 60595533
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 61462693
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 61494997
3-imidazol-1-yl-2-methyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 115595871
3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 119108348
N-[[4-(difluoromethoxy)phenyl]methyl]-3-imidazol-1-yl-2-methylpropan-1-amine
CID 60595639
1-(4-methoxy-3-nitrophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 119124814
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile
CID 124506096
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine (CID 119124841) is 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine is COc1ccc(CNCC(C)Cn2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is LVIRTYBPEHGDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-12(10-18-6-5-16-11-18)8-17-9-13-3-4-15(22-2)14(7-13)19(20)21/h3-7,11-12,17H,8-10H2,1-2H3.
What are the key properties of 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine?
3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 304.35 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 119124841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).