N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine

C17H19N3O3 — CID 133410971

IUPACN-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine
SMILESCOc1cc(OC)cc(OCCNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H19N3O3/c1-21-12-9-13(22-2)11-14(10-12)23-8-7-18-17-19-15-5-3-4-6-16(15)20-17/h3-6,9-11H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyTYYXLMATDYOOOI-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine

N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine (PubChem CID 133410971) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine
PubChem CID133410971
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine
SMILESCOc1cc(OC)cc(OCCNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H19N3O3/c1-21-12-9-13(22-2)11-14(10-12)23-8-7-18-17-19-15-5-3-4-6-16(15)20-17/h3-6,9-11H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyTYYXLMATDYOOOI-UHFFFAOYSA-N
XLogP3.07
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenoxyethyl)-1H-benzimidazol-2-amine
CID 55023552
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
N-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazol-2-amine
CID 113341943
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
3-[2-(1H-benzimidazol-2-ylamino)ethoxy]propan-1-ol
CID 178081091
N-(2-methoxy-2-methylpropyl)-1H-benzimidazol-2-amine
CID 115865687
N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614
N-(4-methoxy-2,2-dimethylbutyl)-1H-benzimidazol-2-amine
CID 104624011
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665468

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine (CID 133410971) is N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine is COc1cc(OC)cc(OCCNc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine?
The InChIKey is TYYXLMATDYOOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-21-12-9-13(22-2)11-14(10-12)23-8-7-18-17-19-15-5-3-4-6-16(15)20-17/h3-6,9-11H,7-8H2,1-2H3,(H2,18,19,20).
What are the key properties of N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine?
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine has a molecular weight of 313.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 133410971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).