1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine

C16H25NO — CID 114983674

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
SMILESCCCC(C)C(N)CC1OCCc2ccccc21
InChIInChI=1S/C16H25NO/c1-3-6-12(2)15(17)11-16-14-8-5-4-7-13(14)9-10-18-16/h4-5,7-8,12,15-16H,3,6,9-11,17H2,1-2H3
InChIKeyAQPOTJXLXGMBGL-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.45
Rot. Bonds5

About 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine

1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine (PubChem CID 114983674) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
PubChem CID114983674
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
SMILESCCCC(C)C(N)CC1OCCc2ccccc21
InChIInChI=1S/C16H25NO/c1-3-6-12(2)15(17)11-16-14-8-5-4-7-13(14)9-10-18-16/h4-5,7-8,12,15-16H,3,6,9-11,17H2,1-2H3
InChIKeyAQPOTJXLXGMBGL-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxypentan-2-amine
CID 116716259
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 114984419
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
1-(3,4-dihydro-1H-isochromen-1-yl)-5-methoxypentan-2-amine
CID 65091802
1-(3,4-dihydro-1H-isochromen-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 114984434
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine
CID 114983768
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-amine
CID 116758470

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine (CID 114983674) is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine is CCCC(C)C(N)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine?
The InChIKey is AQPOTJXLXGMBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-6-12(2)15(17)11-16-14-8-5-4-7-13(14)9-10-18-16/h4-5,7-8,12,15-16H,3,6,9-11,17H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine has a molecular weight of 247.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine is sourced from PubChem (CID 114983674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).