2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine

C20H24BrN3O2 — CID 66527310

IUPAC2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCOc1cc(Br)cc(CNCCc2nc3ccccc3[nH]2)c1OC(C)C
InChIInChI=1S/C20H24BrN3O2/c1-13(2)26-20-14(10-15(21)11-18(20)25-3)12-22-9-8-19-23-16-6-4-5-7-17(16)24-19/h4-7,10-11,13,22H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyYVCBCMGXMUGDOD-UHFFFAOYSA-N
MW418.34 g/mol
LogP4.45
Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine (PubChem CID 66527310) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine
PubChem CID66527310
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCOc1cc(Br)cc(CNCCc2nc3ccccc3[nH]2)c1OC(C)C
InChIInChI=1S/C20H24BrN3O2/c1-13(2)26-20-14(10-15(21)11-18(20)25-3)12-22-9-8-19-23-16-6-4-5-7-17(16)24-19/h4-7,10-11,13,22H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyYVCBCMGXMUGDOD-UHFFFAOYSA-N
XLogP4.45
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.45
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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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529073
2-(1H-benzimidazol-2-yl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66527326
2-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethanamine
CID 66526850
2-(1H-benzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 66526954
3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 66528592
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529083
N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
CID 66526522
2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine
CID 66526967
2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66538456
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527287
2-(1H-benzimidazol-2-yl)-N-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine (CID 66527310) is 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine is COc1cc(Br)cc(CNCCc2nc3ccccc3[nH]2)c1OC(C)C.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is YVCBCMGXMUGDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-13(2)26-20-14(10-15(21)11-18(20)25-3)12-22-9-8-19-23-16-6-4-5-7-17(16)24-19/h4-7,10-11,13,22H,8-9,12H2,1-3H3,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine?
2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 418.34 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 66527310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).