3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine

C16H21N3O — CID 82335226

IUPAC3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
SMILESC#CCn1c(CCCN)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C16H21N3O/c1-4-10-19-15-8-7-13(20-12(2)3)11-14(15)18-16(19)6-5-9-17/h1,7-8,11-12H,5-6,9-10,17H2,2-3H3
InChIKeyVNYUGJSOMJFUCN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.35
Rot. Bonds6

About 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine

3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine (PubChem CID 82335226) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
PubChem CID82335226
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
SMILESC#CCn1c(CCCN)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C16H21N3O/c1-4-10-19-15-8-7-13(20-12(2)3)11-14(15)18-16(19)6-5-9-17/h1,7-8,11-12H,5-6,9-10,17H2,2-3H3
InChIKeyVNYUGJSOMJFUCN-UHFFFAOYSA-N
XLogP2.35
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
CID 82334293
3-[1-(2-methylpropyl)-5-propan-2-yloxybenzimidazol-2-yl]propan-1-amine
CID 82335223
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82335326
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335322
2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole
CID 82335355
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
CID 82334272
3-(5-ethoxy-1-propylbenzimidazol-2-yl)propan-1-amine
CID 82334661
(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335414
(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
CID 82335413
(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335418
2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol
CID 82334227
N-[2-(1-ethyl-5-propan-2-yloxybenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335320

Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
The IUPAC name of 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine (CID 82335226) is 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine is C#CCn1c(CCCN)nc2cc(OC(C)C)ccc21.
What is the InChIKey of 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
The InChIKey is VNYUGJSOMJFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-10-19-15-8-7-13(20-12(2)3)11-14(15)18-16(19)6-5-9-17/h1,7-8,11-12H,5-6,9-10,17H2,2-3H3.
What are the key properties of 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine has a molecular weight of 271.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine is sourced from PubChem (CID 82335226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).