N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine

C17H19NO — CID 2842449

IUPACN-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine
SMILESc1ccc(CNCC2OCCc3ccccc32)cc1
InChIInChI=1S/C17H19NO/c1-2-6-14(7-3-1)12-18-13-17-16-9-5-4-8-15(16)10-11-19-17/h1-9,17-18H,10-13H2
InChIKeyJCZOWAIOABSXSL-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.09
Rot. Bonds4

About N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine

N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine (PubChem CID 2842449) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine
PubChem CID2842449
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC NameN-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine
SMILESc1ccc(CNCC2OCCc3ccccc32)cc1
InChIInChI=1S/C17H19NO/c1-2-6-14(7-3-1)12-18-13-17-16-9-5-4-8-15(16)10-11-19-17/h1-9,17-18H,10-13H2
InChIKeyJCZOWAIOABSXSL-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine 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-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine?
The IUPAC name of N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine (CID 2842449) is N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine.
What is the SMILES notation for N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine?
The canonical SMILES for N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine is c1ccc(CNCC2OCCc3ccccc32)cc1.
What is the InChIKey of N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine?
The InChIKey is JCZOWAIOABSXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-2-6-14(7-3-1)12-18-13-17-16-9-5-4-8-15(16)10-11-19-17/h1-9,17-18H,10-13H2.
What are the key properties of N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine?
N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine has a molecular weight of 253.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3,4-dihydro-1H-isochromen-1-yl)methanamine is sourced from PubChem (CID 2842449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).