3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine

C18H20N4O2S — CID 119108348

IUPAC3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCC(CNCc1ccc(-c2ccccc2[N+](=O)[O-])s1)Cn1ccnc1
InChIInChI=1S/C18H20N4O2S/c1-14(12-21-9-8-19-13-21)10-20-11-15-6-7-18(25-15)16-4-2-3-5-17(16)22(23)24/h2-9,13-14,20H,10-12H2,1H3
InChIKeyFXSFQJGHHAAYAX-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.95
Rot. Bonds8

About 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine

3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 119108348) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID119108348
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCC(CNCc1ccc(-c2ccccc2[N+](=O)[O-])s1)Cn1ccnc1
InChIInChI=1S/C18H20N4O2S/c1-14(12-21-9-8-19-13-21)10-20-11-15-6-7-18(25-15)16-4-2-3-5-17(16)22(23)24/h2-9,13-14,20H,10-12H2,1H3
InChIKeyFXSFQJGHHAAYAX-UHFFFAOYSA-N
XLogP3.95
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.95
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'}

Analyze 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119108362
3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 119124841
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123026
N-(furan-2-ylmethyl)-3-imidazol-1-yl-2-methylpropan-1-amine;hydrochloride
CID 115595868
N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide
CID 119108376
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123200
3-imidazol-1-yl-2-methyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 115595871
3-imidazol-1-yl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 60595640
N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 154747629
3-imidazol-1-yl-2-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine;hydrochloride
CID 115595862
N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-4-methyl-5-nitropyridin-2-amine
CID 124505464

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine (CID 119108348) is 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine is CC(CNCc1ccc(-c2ccccc2[N+](=O)[O-])s1)Cn1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is FXSFQJGHHAAYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-14(12-21-9-8-19-13-21)10-20-11-15-6-7-18(25-15)16-4-2-3-5-17(16)22(23)24/h2-9,13-14,20H,10-12H2,1H3.
What are the key properties of 3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine?
3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 356.45 g/mol, XLogP of 3.95, 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-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 119108348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).