N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine

C12H17NO — CID 2836274

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
SMILESCCNCC1OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-2-13-9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12-13H,2,7-9H2,1H3
InChIKeySUSCWFXNCVOWIS-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.91
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine (PubChem CID 2836274) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
PubChem CID2836274
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
SMILESCCNCC1OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-2-13-9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12-13H,2,7-9H2,1H3
InChIKeySUSCWFXNCVOWIS-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine (CID 2836274) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine is CCNCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The InChIKey is SUSCWFXNCVOWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-13-9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine has a molecular weight of 191.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine is sourced from PubChem (CID 2836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).