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

C21H31NO — CID 162659961

IUPAC(1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
SMILESc1ccc2c(c1)CCO[C@@]21CCC[C@H](NCC2CCCCC2)C1
InChIInChI=1S/C21H31NO/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/h4-5,9,11,17,19,22H,1-3,6-8,10,12-16H2/t19-,21+/m0/s1
InChIKeyUFJMPPHWWOWUFO-PZJWPPBQSA-N
MW313.48 g/mol
LogP4.57
Rot. Bonds3

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

(1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine (PubChem CID 162659961) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is (1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name(1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
PubChem CID162659961
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name(1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
SMILESc1ccc2c(c1)CCO[C@@]21CCC[C@H](NCC2CCCCC2)C1
InChIInChI=1S/C21H31NO/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/h4-5,9,11,17,19,22H,1-3,6-8,10,12-16H2/t19-,21+/m0/s1
InChIKeyUFJMPPHWWOWUFO-PZJWPPBQSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.57
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-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The IUPAC name of (1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine (CID 162659961) is (1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine.
What is the SMILES notation for (1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The canonical SMILES for (1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine is c1ccc2c(c1)CCO[C@@]21CCC[C@H](NCC2CCCCC2)C1.
What is the InChIKey of (1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
The InChIKey is UFJMPPHWWOWUFO-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H31NO/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/h4-5,9,11,17,19,22H,1-3,6-8,10,12-16H2/t19-,21+/m0/s1.
What are the key properties of (1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine?
(1R,1'S)-N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine has a molecular weight of 313.48 g/mol, XLogP of 4.57, 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-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine is sourced from PubChem (CID 162659961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).