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

C21H31NO — CID 155535978

IUPACN-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine
SMILESc1ccc2c(c1)CCOC21CCC(NCC2CCCCC2)CC1
InChIInChI=1S/C21H31NO/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/h4-5,8-9,17,19,22H,1-3,6-7,10-16H2
InChIKeyAQZKAHGFUOVNTK-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.57
Rot. Bonds3

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

N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine (PubChem CID 155535978) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine
PubChem CID155535978
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC NameN-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine
SMILESc1ccc2c(c1)CCOC21CCC(NCC2CCCCC2)CC1
InChIInChI=1S/C21H31NO/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/h4-5,8-9,17,19,22H,1-3,6-7,10-16H2
InChIKeyAQZKAHGFUOVNTK-UHFFFAOYSA-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 N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
The IUPAC name of N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine (CID 155535978) is N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine is c1ccc2c(c1)CCOC21CCC(NCC2CCCCC2)CC1.
What is the InChIKey of N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
The InChIKey is AQZKAHGFUOVNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/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/h4-5,8-9,17,19,22H,1-3,6-7,10-16H2.
What are the key properties of N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine?
N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-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 N-(cyclohexylmethyl)spiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 155535978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).