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

C16H25NO — CID 105125796

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine
SMILESCCCCCCC(N)C1OCCc2ccccc21
InChIInChI=1S/C16H25NO/c1-2-3-4-5-10-15(17)16-14-9-7-6-8-13(14)11-12-18-16/h6-9,15-16H,2-5,10-12,17H2,1H3
InChIKeyQSRLWRXPWZZOTD-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.60
Rot. Bonds6

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

1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine (PubChem CID 105125796) 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)heptan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine
PubChem CID105125796
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine
SMILESCCCCCCC(N)C1OCCc2ccccc21
InChIInChI=1S/C16H25NO/c1-2-3-4-5-10-15(17)16-14-9-7-6-8-13(14)11-12-18-16/h6-9,15-16H,2-5,10-12,17H2,1H3
InChIKeyQSRLWRXPWZZOTD-UHFFFAOYSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-ethylsulfonylbutan-1-amine
CID 105152487
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
1-(3,4-dihydro-1H-isochromen-1-yl)-4,4-dimethylpentan-1-amine
CID 105139926
1-(3,4-dihydro-1H-isochromen-1-yl)pentylhydrazine
CID 105293861
1-(2,3-dihydro-1H-inden-1-yl)undecan-1-amine
CID 65403955
1-(1,2,3,4-tetrahydronaphthalen-1-yl)decan-1-amine
CID 63418547
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)nonan-1-amine
CID 115835676
2-cyclohexyl-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105135467
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105085210
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine (CID 105125796) is 1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine is CCCCCCC(N)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine?
The InChIKey is QSRLWRXPWZZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-4-5-10-15(17)16-14-9-7-6-8-13(14)11-12-18-16/h6-9,15-16H,2-5,10-12,17H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.60, 6 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)heptan-1-amine is sourced from PubChem (CID 105125796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).