3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine

C15H20N4O — CID 104524410

IUPAC3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCC1COc2ccccc2C1NCCCn1ccnn1
InChIInChI=1S/C15H20N4O/c1-12-11-20-14-6-3-2-5-13(14)15(12)16-7-4-9-19-10-8-17-18-19/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3
InChIKeyAGOOHTLCAIMOHX-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.03
Rot. Bonds5

About 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine

3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104524410) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID104524410
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCC1COc2ccccc2C1NCCCn1ccnn1
InChIInChI=1S/C15H20N4O/c1-12-11-20-14-6-3-2-5-13(14)15(12)16-7-4-9-19-10-8-17-18-19/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3
InChIKeyAGOOHTLCAIMOHX-UHFFFAOYSA-N
XLogP2.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine (CID 104524410) is 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine is CC1COc2ccccc2C1NCCCn1ccnn1.
What is the InChIKey of 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is AGOOHTLCAIMOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-12-11-20-14-6-3-2-5-13(14)15(12)16-7-4-9-19-10-8-17-18-19/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3.
What are the key properties of 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine?
3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 272.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104524410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).