(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine

C16H16N4O3 — CID 59039113

IUPAC(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
SMILESN[C@H](COCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C16H16N4O3/c17-13(10-23-9-11-4-2-1-3-5-11)16-18-14-7-6-12(20(21)22)8-15(14)19-16/h1-8,13H,9-10,17H2,(H,18,19)/t13-/m1/s1
InChIKeyCVALTAXOPCOLFS-CYBMUJFWSA-N
MW312.33 g/mol
LogP2.69
Rot. Bonds6

About (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine

(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine (PubChem CID 59039113) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine.

Molecular Properties

Compound Name(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
PubChem CID59039113
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
SMILESN[C@H](COCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C16H16N4O3/c17-13(10-23-9-11-4-2-1-3-5-11)16-18-14-7-6-12(20(21)22)8-15(14)19-16/h1-8,13H,9-10,17H2,(H,18,19)/t13-/m1/s1
InChIKeyCVALTAXOPCOLFS-CYBMUJFWSA-N
XLogP2.69
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 69312581
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 68939414
benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734497
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144
N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
CID 43890089
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole
CID 96571449
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
The IUPAC name of (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine (CID 59039113) is (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine.
What is the SMILES notation for (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
The canonical SMILES for (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine is N[C@H](COCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
The InChIKey is CVALTAXOPCOLFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16N4O3/c17-13(10-23-9-11-4-2-1-3-5-11)16-18-14-7-6-12(20(21)22)8-15(14)19-16/h1-8,13H,9-10,17H2,(H,18,19)/t13-/m1/s1.
What are the key properties of (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine has a molecular weight of 312.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine is sourced from PubChem (CID 59039113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).