N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine

C14H17ClN4O2 — CID 102871397

IUPACN-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(N(CCCCl)C3CCC3)[nH]c2c1
InChIInChI=1S/C14H17ClN4O2/c15-7-2-8-18(10-3-1-4-10)14-16-12-6-5-11(19(20)21)9-13(12)17-14/h5-6,9-10H,1-4,7-8H2,(H,16,17)
InChIKeyWEKPHWRAMCEAJI-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.46
Rot. Bonds6

About N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine

N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine (PubChem CID 102871397) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine
PubChem CID102871397
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(N(CCCCl)C3CCC3)[nH]c2c1
InChIInChI=1S/C14H17ClN4O2/c15-7-2-8-18(10-3-1-4-10)14-16-12-6-5-11(19(20)21)9-13(12)17-14/h5-6,9-10H,1-4,7-8H2,(H,16,17)
InChIKeyWEKPHWRAMCEAJI-UHFFFAOYSA-N
XLogP3.46
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine
CID 107489987
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
N'-cyclopentyl-N'-(6-fluoro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 103295528
N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477
N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine
CID 107490326
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine
CID 166234682

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine (CID 102871397) is N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(N(CCCCl)C3CCC3)[nH]c2c1.
What is the InChIKey of N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is WEKPHWRAMCEAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c15-7-2-8-18(10-3-1-4-10)14-16-12-6-5-11(19(20)21)9-13(12)17-14/h5-6,9-10H,1-4,7-8H2,(H,16,17).
What are the key properties of N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine?
N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 308.77 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 102871397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).