3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

C20H21N3O — CID 120684076

IUPAC3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O/c1-2-14-24-19-11-6-3-8-16(19)15-21-13-7-12-20-22-17-9-4-5-10-18(17)23-20/h1,3-6,8-11,21H,7,12-15H2,(H,22,23)
InChIKeyZKYIEJQWJGYSET-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.30
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 120684076) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID120684076
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O/c1-2-14-24-19-11-6-3-8-16(19)15-21-13-7-12-20-22-17-9-4-5-10-18(17)23-20/h1,3-6,8-11,21H,7,12-15H2,(H,22,23)
InChIKeyZKYIEJQWJGYSET-UHFFFAOYSA-N
XLogP3.30
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528964
2-(1H-benzimidazol-2-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526972
2-(1H-benzimidazol-2-yl)-N-[(2-phenylmethoxyphenyl)methyl]ethanamine
CID 66526963
3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528632
3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 66528592
3-(1H-benzimidazol-2-yl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528571
3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528626
3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528649
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
3-(1H-benzimidazol-2-yl)-N-[(4-phenylphenyl)methyl]propan-1-amine
CID 66528584
N'-[3-(1H-benzimidazol-2-yl)propyl]propane-1,3-diamine
CID 83961805
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 120684076) is 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1ccccc1CNCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is ZKYIEJQWJGYSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-2-14-24-19-11-6-3-8-16(19)15-21-13-7-12-20-22-17-9-4-5-10-18(17)23-20/h1,3-6,8-11,21H,7,12-15H2,(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 319.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 120684076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).