N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine

C13H17N3O — CID 113341943

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine
SMILESC=C(C)COCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O/c1-10(2)9-17-8-7-14-13-15-11-5-3-4-6-12(11)16-13/h3-6H,1,7-9H2,2H3,(H2,14,15,16)
InChIKeyYFUFYXURIODMKC-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.57
Rot. Bonds6

About N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine

N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine (PubChem CID 113341943) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine
PubChem CID113341943
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine
SMILESC=C(C)COCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O/c1-10(2)9-17-8-7-14-13-15-11-5-3-4-6-12(11)16-13/h3-6H,1,7-9H2,2H3,(H2,14,15,16)
InChIKeyYFUFYXURIODMKC-UHFFFAOYSA-N
XLogP2.57
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine
CID 114465272
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
3-[2-(1H-benzimidazol-2-ylamino)ethoxy]propan-1-ol
CID 178081091
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
N-(2-phenoxyethyl)-1H-benzimidazol-2-amine
CID 55023552
3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]quinoxalin-2-amine
CID 115698562
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine
CID 133410971
1-N-(1H-benzimidazol-2-yl)-2-N-methylprop-2-ene-1,2-diamine
CID 143724992
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
N-(2-chloroprop-2-enyl)-1H-benzimidazol-2-amine
CID 115865665
N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine (CID 113341943) is N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine is C=C(C)COCCNc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine?
The InChIKey is YFUFYXURIODMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(2)9-17-8-7-14-13-15-11-5-3-4-6-12(11)16-13/h3-6H,1,7-9H2,2H3,(H2,14,15,16).
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine?
N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine has a molecular weight of 231.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 113341943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).