N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine

C21H25NO — CID 155534365

IUPACN-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine
SMILESc1ccc(CNC2CCC3(CC2)OCCc2ccccc23)cc1
InChIInChI=1S/C21H25NO/c1-2-6-17(7-3-1)16-22-19-10-13-21(14-11-19)20-9-5-4-8-18(20)12-15-23-21/h1-9,19,22H,10-16H2
InChIKeyPNRITCOEFRSXMM-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.19
Rot. Bonds3

About N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine

N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine (PubChem CID 155534365) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound NameN-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine
PubChem CID155534365
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC NameN-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine
SMILESc1ccc(CNC2CCC3(CC2)OCCc2ccccc23)cc1
InChIInChI=1S/C21H25NO/c1-2-6-17(7-3-1)16-22-19-10-13-21(14-11-19)20-9-5-4-8-18(20)12-15-23-21/h1-9,19,22H,10-16H2
InChIKeyPNRITCOEFRSXMM-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine 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-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
The IUPAC name of N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine (CID 155534365) is N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine is c1ccc(CNC2CCC3(CC2)OCCc2ccccc23)cc1.
What is the InChIKey of N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
The InChIKey is PNRITCOEFRSXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-6-17(7-3-1)16-22-19-10-13-21(14-11-19)20-9-5-4-8-18(20)12-15-23-21/h1-9,19,22H,10-16H2.
What are the key properties of N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine has a molecular weight of 307.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 155534365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).