N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine

C16H22N4O — CID 105184735

IUPACN-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnnn1C)C1OCCc2ccccc21
InChIInChI=1S/C16H22N4O/c1-3-9-17-15(14-11-18-19-20(14)2)16-13-7-5-4-6-12(13)8-10-21-16/h4-7,11,15-17H,3,8-10H2,1-2H3
InChIKeyJOCLKVHQYUCRBR-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.17
Rot. Bonds5

About N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine

N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 105184735) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine
PubChem CID105184735
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnnn1C)C1OCCc2ccccc21
InChIInChI=1S/C16H22N4O/c1-3-9-17-15(14-11-18-19-20(14)2)16-13-7-5-4-6-12(13)8-10-21-16/h4-7,11,15-17H,3,8-10H2,1-2H3
InChIKeyJOCLKVHQYUCRBR-UHFFFAOYSA-N
XLogP2.17
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,3-dihydro-1H-inden-1-yl-(3-methyltriazol-4-yl)methyl]ethanamine
CID 114688144
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 105103456
N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine
CID 105118645
N-[cyclohexyl-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 114687199
1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105189671
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105182833
N-[cyclopentyl(3,4-dihydro-1H-isochromen-1-yl)methyl]ethanamine
CID 105080766
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 105094435
[3,4-dihydro-1H-isochromen-1-yl-(6-methyl-3-pyridinyl)methyl]hydrazine
CID 105305603
N-[(3-ethylcyclohexyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 114688103

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine (CID 105184735) is N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnnn1C)C1OCCc2ccccc21.
What is the InChIKey of N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is JOCLKVHQYUCRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-9-17-15(14-11-18-19-20(14)2)16-13-7-5-4-6-12(13)8-10-21-16/h4-7,11,15-17H,3,8-10H2,1-2H3.
What are the key properties of N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine?
N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 286.38 g/mol, XLogP of 2.17, 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-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 105184735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).