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

C15H20N4O — CID 80682131

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnc(CCNCC2OCCc3ccccc32)n1
InChIInChI=1S/C15H20N4O/c1-19-11-17-15(18-19)6-8-16-10-14-13-5-3-2-4-12(13)7-9-20-14/h2-5,11,14,16H,6-10H2,1H3
InChIKeyRRAHHNQSBKKKIJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.26
Rot. Bonds5

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

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 80682131) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID80682131
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnc(CCNCC2OCCc3ccccc32)n1
InChIInChI=1S/C15H20N4O/c1-19-11-17-15(18-19)6-8-16-10-14-13-5-3-2-4-12(13)7-9-20-14/h2-5,11,14,16H,6-10H2,1H3
InChIKeyRRAHHNQSBKKKIJ-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-1H-isochromen-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78960744
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 558742
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine
CID 106242380
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 2982530
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759846
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 80682131) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnc(CCNCC2OCCc3ccccc32)n1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is RRAHHNQSBKKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-19-11-17-15(18-19)6-8-16-10-14-13-5-3-2-4-12(13)7-9-20-14/h2-5,11,14,16H,6-10H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 272.35 g/mol, XLogP of 1.26, 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-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 80682131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).