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

C21H29NO — CID 155558857

IUPACN-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine
SMILESC1=Cc2ccccc2C2(CCC(NCC3CCCCC3)CC2)O1
InChIInChI=1S/C21H29NO/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/h4-5,8-9,12,15,17,19,22H,1-3,6-7,10-11,13-14,16H2
InChIKeyOJYGYOYQVVGKTL-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.00
Rot. Bonds3

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

N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine (PubChem CID 155558857) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine
PubChem CID155558857
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine
SMILESC1=Cc2ccccc2C2(CCC(NCC3CCCCC3)CC2)O1
InChIInChI=1S/C21H29NO/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/h4-5,8-9,12,15,17,19,22H,1-3,6-7,10-11,13-14,16H2
InChIKeyOJYGYOYQVVGKTL-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine?
The IUPAC name of N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine (CID 155558857) is N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine.
What is the SMILES notation for N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine?
The canonical SMILES for N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine is C1=Cc2ccccc2C2(CCC(NCC3CCCCC3)CC2)O1.
What is the InChIKey of N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine?
The InChIKey is OJYGYOYQVVGKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/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/h4-5,8-9,12,15,17,19,22H,1-3,6-7,10-11,13-14,16H2.
What are the key properties of N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine?
N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine has a molecular weight of 311.47 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)spiro[cyclohexane-4,1'-isochromene]-1-amine is sourced from PubChem (CID 155558857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).