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

C14H17N3O — CID 82334293

IUPAC3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
SMILESC#CCn1c(CCCN)nc2cc(OC)ccc21
InChIInChI=1S/C14H17N3O/c1-3-9-17-13-7-6-11(18-2)10-12(13)16-14(17)5-4-8-15/h1,6-7,10H,4-5,8-9,15H2,2H3
InChIKeyMAHGZLVBMOZILX-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.57
Rot. Bonds5

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

3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine (PubChem CID 82334293) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
PubChem CID82334293
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
SMILESC#CCn1c(CCCN)nc2cc(OC)ccc21
InChIInChI=1S/C14H17N3O/c1-3-9-17-13-7-6-11(18-2)10-12(13)16-14(17)5-4-8-15/h1,6-7,10H,4-5,8-9,15H2,2H3
InChIKeyMAHGZLVBMOZILX-UHFFFAOYSA-N
XLogP1.57
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
The IUPAC name of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine (CID 82334293) is 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine is C#CCn1c(CCCN)nc2cc(OC)ccc21.
What is the InChIKey of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
The InChIKey is MAHGZLVBMOZILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-9-17-13-7-6-11(18-2)10-12(13)16-14(17)5-4-8-15/h1,6-7,10H,4-5,8-9,15H2,2H3.
What are the key properties of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine?
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine has a molecular weight of 243.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine is sourced from PubChem (CID 82334293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).