1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine

C13H17N5O2 — CID 116653414

IUPAC1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
SMILESCN(c1nc2ccc([N+](=O)[O-])cc2[nH]1)C(CN)C1CC1
InChIInChI=1S/C13H17N5O2/c1-17(12(7-14)8-2-3-8)13-15-10-5-4-9(18(19)20)6-11(10)16-13/h4-6,8,12H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyHWFRRTYGKVOXND-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.64
Rot. Bonds5

About 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine

1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine (PubChem CID 116653414) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
PubChem CID116653414
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
SMILESCN(c1nc2ccc([N+](=O)[O-])cc2[nH]1)C(CN)C1CC1
InChIInChI=1S/C13H17N5O2/c1-17(12(7-14)8-2-3-8)13-15-10-5-4-9(18(19)20)6-11(10)16-13/h4-6,8,12H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyHWFRRTYGKVOXND-UHFFFAOYSA-N
XLogP1.64
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.64
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'}

Analyze 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine 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-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine
CID 102871397
1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
CID 116653317
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine
CID 107489987
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine
CID 116651231
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine
CID 166234682
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine (CID 116653414) is 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine is CN(c1nc2ccc([N+](=O)[O-])cc2[nH]1)C(CN)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine?
The InChIKey is HWFRRTYGKVOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-17(12(7-14)8-2-3-8)13-15-10-5-4-9(18(19)20)6-11(10)16-13/h4-6,8,12H,2-3,7,14H2,1H3,(H,15,16).
What are the key properties of 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine?
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine has a molecular weight of 275.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 116653414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).