N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine

C18H25N3O — CID 82335322

IUPACN-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine
SMILESC#CCn1c(CCNCCC)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C18H25N3O/c1-5-10-19-11-9-18-20-16-13-15(22-14(3)4)7-8-17(16)21(18)12-6-2/h2,7-8,13-14,19H,5,9-12H2,1,3-4H3
InChIKeyQWLCFISLTYLBRI-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.00
Rot. Bonds8

About N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine

N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine (PubChem CID 82335322) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine
PubChem CID82335322
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine
SMILESC#CCn1c(CCNCCC)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C18H25N3O/c1-5-10-19-11-9-18-20-16-13-15(22-14(3)4)7-8-17(16)21(18)12-6-2/h2,7-8,13-14,19H,5,9-12H2,1,3-4H3
InChIKeyQWLCFISLTYLBRI-UHFFFAOYSA-N
XLogP3.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(1-ethyl-5-propan-2-yloxybenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335320
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82335326
3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
CID 82335226
(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
CID 82335413
N-[2-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82334457
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
CID 82334272
N-[2-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82332273
(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335414
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
CID 82334293
2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole
CID 82335355
N-[2-(5-ethyl-1-propylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82333668
3-[1-(2-methylpropyl)-5-propan-2-yloxybenzimidazol-2-yl]propan-1-amine
CID 82335223

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine (CID 82335322) is N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine is C#CCn1c(CCNCCC)nc2cc(OC(C)C)ccc21.
What is the InChIKey of N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine?
The InChIKey is QWLCFISLTYLBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-5-10-19-11-9-18-20-16-13-15(22-14(3)4)7-8-17(16)21(18)12-6-2/h2,7-8,13-14,19H,5,9-12H2,1,3-4H3.
What are the key properties of N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine?
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine has a molecular weight of 299.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 82335322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).