(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine

C19H20N4O2 — CID 97229964

IUPAC(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
SMILESC[C@H](NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O2/c1-15(18-6-8-19(9-7-18)23(24)25)21-12-16-2-4-17(5-3-16)13-22-11-10-20-14-22/h2-11,14-15,21H,12-13H2,1H3/t15-/m0/s1
InChIKeyBEKCZYYTCYOSFU-HNNXBMFYSA-N
MW336.40 g/mol
LogP3.69
Rot. Bonds7

About (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine

(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 97229964) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
PubChem CID97229964
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
SMILESC[C@H](NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O2/c1-15(18-6-8-19(9-7-18)23(24)25)21-12-16-2-4-17(5-3-16)13-22-11-10-20-14-22/h2-11,14-15,21H,12-13H2,1H3/t15-/m0/s1
InChIKeyBEKCZYYTCYOSFU-HNNXBMFYSA-N
XLogP3.69
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.69
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'}

Analyze (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine 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

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine
CID 133467421
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62995614
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine (CID 97229964) is (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine is C[C@H](NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is BEKCZYYTCYOSFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-15(18-6-8-19(9-7-18)23(24)25)21-12-16-2-4-17(5-3-16)13-22-11-10-20-14-22/h2-11,14-15,21H,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine?
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 336.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 97229964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).