N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine

C20H29NO2 — CID 99715672

IUPACN-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1ccc([C@H](CC2CCC2)NC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H29NO2/c1-2-7-17(8-3-1)19(15-16-5-4-6-16)21-18-9-11-20(12-10-18)22-13-14-23-20/h1-3,7-8,16,18-19,21H,4-6,9-15H2/t19-/m0/s1
InChIKeyQPCLSIABHYGHAB-IBGZPJMESA-N
MW315.46 g/mol
LogP4.19
Rot. Bonds5

About N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine

N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 99715672) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID99715672
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC NameN-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1ccc([C@H](CC2CCC2)NC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H29NO2/c1-2-7-17(8-3-1)19(15-16-5-4-6-16)21-18-9-11-20(12-10-18)22-13-14-23-20/h1-3,7-8,16,18-19,21H,4-6,9-15H2/t19-/m0/s1
InChIKeyQPCLSIABHYGHAB-IBGZPJMESA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 99715672) is N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine is c1ccc([C@H](CC2CCC2)NC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is QPCLSIABHYGHAB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29NO2/c1-2-7-17(8-3-1)19(15-16-5-4-6-16)21-18-9-11-20(12-10-18)22-13-14-23-20/h1-3,7-8,16,18-19,21H,4-6,9-15H2/t19-/m0/s1.
What are the key properties of N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 315.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyclobutyl-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 99715672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).