N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline

C16H17N3O — CID 53411479

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3O/c1-11(17-12-7-9-13(20-2)10-8-12)16-18-14-5-3-4-6-15(14)19-16/h3-11,17H,1-2H3,(H,18,19)
InChIKeyDTUGJTOPNZBIAU-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.74
Rot. Bonds4

About N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline

N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline (PubChem CID 53411479) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline
PubChem CID53411479
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3O/c1-11(17-12-7-9-13(20-2)10-8-12)16-18-14-5-3-4-6-15(14)19-16/h3-11,17H,1-2H3,(H,18,19)
InChIKeyDTUGJTOPNZBIAU-UHFFFAOYSA-N
XLogP3.74
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18124163
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
CID 71543447
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-chloropyridin-4-amine
CID 133360211
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 18116436
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 18116381
2-propan-2-yl-1H-benzimidazole
CID 22121
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenoxy)acetamide
CID 51158137
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxybutan-2-amine
CID 62671424
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55380893

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline (CID 53411479) is N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline is COc1ccc(NC(C)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline?
The InChIKey is DTUGJTOPNZBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11(17-12-7-9-13(20-2)10-8-12)16-18-14-5-3-4-6-15(14)19-16/h3-11,17H,1-2H3,(H,18,19).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline?
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline has a molecular weight of 267.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline is sourced from PubChem (CID 53411479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).