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

C22H27NO — CID 162664817

IUPAC(1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
SMILESCN(Cc1ccccc1)[C@H]1CCC[C@]2(C1)OCCc1ccccc12
InChIInChI=1S/C22H27NO/c1-23(17-18-8-3-2-4-9-18)20-11-7-14-22(16-20)21-12-6-5-10-19(21)13-15-24-22/h2-6,8-10,12,20H,7,11,13-17H2,1H3/t20-,22+/m0/s1
InChIKeyMUHCISPOTDLLAG-RBBKRZOGSA-N
MW321.46 g/mol
LogP4.53
Rot. Bonds3

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

(1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine (PubChem CID 162664817) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name(1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
PubChem CID162664817
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
SMILESCN(Cc1ccccc1)[C@H]1CCC[C@]2(C1)OCCc1ccccc12
InChIInChI=1S/C22H27NO/c1-23(17-18-8-3-2-4-9-18)20-11-7-14-22(16-20)21-12-6-5-10-19(21)13-15-24-22/h2-6,8-10,12,20H,7,11,13-17H2,1H3/t20-,22+/m0/s1
InChIKeyMUHCISPOTDLLAG-RBBKRZOGSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The IUPAC name of (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine (CID 162664817) is (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine.
What is the SMILES notation for (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The canonical SMILES for (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine is CN(Cc1ccccc1)[C@H]1CCC[C@]2(C1)OCCc1ccccc12.
What is the InChIKey of (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The InChIKey is MUHCISPOTDLLAG-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27NO/c1-23(17-18-8-3-2-4-9-18)20-11-7-14-22(16-20)21-12-6-5-10-19(21)13-15-24-22/h2-6,8-10,12,20H,7,11,13-17H2,1H3/t20-,22+/m0/s1.
What are the key properties of (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
(1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine has a molecular weight of 321.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'S)-N-benzyl-N-methylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine is sourced from PubChem (CID 162664817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).