N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C15H20N4O — CID 104768313

IUPACN-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCC1CCOc2ccccc21
InChIInChI=1S/C15H20N4O/c1-19-11-17-18-15(19)6-8-16-10-12-7-9-20-14-5-3-2-4-13(12)14/h2-5,11-12,16H,6-10H2,1H3
InChIKeyKKTNZHQRIWPFLZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.51
Rot. Bonds5

About N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104768313) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104768313
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCC1CCOc2ccccc21
InChIInChI=1S/C15H20N4O/c1-19-11-17-18-15(19)6-8-16-10-12-7-9-20-14-5-3-2-4-13(12)14/h2-5,11-12,16H,6-10H2,1H3
InChIKeyKKTNZHQRIWPFLZ-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 115618961
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768885
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methoxybutan-1-amine
CID 115756534
1-(3,4-dihydro-2H-chromen-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 115618954
1-(3,4-dihydro-2H-chromen-4-yl)-N-(pyridazin-3-ylmethyl)methanamine
CID 106833897
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)acetamide
CID 104768242
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115757039
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-ethylbutan-1-amine
CID 115756745
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
N-[2-(3,4-dihydro-2H-chromen-4-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 115756467

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104768313) is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCC1CCOc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is KKTNZHQRIWPFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-19-11-17-18-15(19)6-8-16-10-12-7-9-20-14-5-3-2-4-13(12)14/h2-5,11-12,16H,6-10H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 272.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104768313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).