N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

C18H20BrN3O2 — CID 122180962

IUPACN-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
SMILESCOc1cc(CCNCc2cccc3[nH]cnc23)c(OC)cc1Br
InChIInChI=1S/C18H20BrN3O2/c1-23-16-9-14(19)17(24-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)22-11-21-15/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,21,22)
InChIKeyUCFZWJINNYYYMJ-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.67
Rot. Bonds7

About N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine (PubChem CID 122180962) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
PubChem CID122180962
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC NameN-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
SMILESCOc1cc(CCNCc2cccc3[nH]cnc23)c(OC)cc1Br
InChIInChI=1S/C18H20BrN3O2/c1-23-16-9-14(19)17(24-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)22-11-21-15/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,21,22)
InChIKeyUCFZWJINNYYYMJ-UHFFFAOYSA-N
XLogP3.67
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The IUPAC name of N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine (CID 122180962) is N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine is COc1cc(CCNCc2cccc3[nH]cnc23)c(OC)cc1Br.
What is the InChIKey of N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The InChIKey is UCFZWJINNYYYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-23-16-9-14(19)17(24-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)22-11-21-15/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,21,22).
What are the key properties of N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine has a molecular weight of 390.28 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 122180962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).