(1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine

C21H25NO — CID 162674594

IUPAC(1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
SMILESc1ccc(CN[C@H]2CCC[C@]3(C2)OCCc2ccccc23)cc1
InChIInChI=1S/C21H25NO/c1-2-7-17(8-3-1)16-22-19-10-6-13-21(15-19)20-11-5-4-9-18(20)12-14-23-21/h1-5,7-9,11,19,22H,6,10,12-16H2/t19-,21+/m0/s1
InChIKeyMQNBUPOAUOHVIP-PZJWPPBQSA-N
MW307.44 g/mol
LogP4.19
Rot. Bonds3

About (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine

(1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine (PubChem CID 162674594) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name(1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
PubChem CID162674594
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
SMILESc1ccc(CN[C@H]2CCC[C@]3(C2)OCCc2ccccc23)cc1
InChIInChI=1S/C21H25NO/c1-2-7-17(8-3-1)16-22-19-10-6-13-21(15-19)20-11-5-4-9-18(20)12-14-23-21/h1-5,7-9,11,19,22H,6,10,12-16H2/t19-,21+/m0/s1
InChIKeyMQNBUPOAUOHVIP-PZJWPPBQSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The IUPAC name of (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine (CID 162674594) is (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine.
What is the SMILES notation for (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The canonical SMILES for (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine is c1ccc(CN[C@H]2CCC[C@]3(C2)OCCc2ccccc23)cc1.
What is the InChIKey of (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The InChIKey is MQNBUPOAUOHVIP-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-7-17(8-3-1)16-22-19-10-6-13-21(15-19)20-11-5-4-9-18(20)12-14-23-21/h1-5,7-9,11,19,22H,6,10,12-16H2/t19-,21+/m0/s1.
What are the key properties of (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
(1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-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 (1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine is sourced from PubChem (CID 162674594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).