N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine

C20H31NO2 — CID 13370195

IUPACN-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCC1COC2(CCCCC2)C(C)O1
InChIInChI=1S/C20H31NO2/c1-16(13-18-9-5-3-6-10-18)21-14-19-15-22-20(17(2)23-19)11-7-4-8-12-20/h3,5-6,9-10,16-17,19,21H,4,7-8,11-15H2,1-2H3
InChIKeyBCPJHQJSWUGKEB-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.71
Rot. Bonds5

About N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine

N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine (PubChem CID 13370195) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine
PubChem CID13370195
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC NameN-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCC1COC2(CCCCC2)C(C)O1
InChIInChI=1S/C20H31NO2/c1-16(13-18-9-5-3-6-10-18)21-14-19-15-22-20(17(2)23-19)11-7-4-8-12-20/h3,5-6,9-10,16-17,19,21H,4,7-8,11-15H2,1-2H3
InChIKeyBCPJHQJSWUGKEB-UHFFFAOYSA-N
XLogP3.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine?
The IUPAC name of N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine (CID 13370195) is N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine.
What is the SMILES notation for N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine?
The canonical SMILES for N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine is CC(Cc1ccccc1)NCC1COC2(CCCCC2)C(C)O1.
What is the InChIKey of N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine?
The InChIKey is BCPJHQJSWUGKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-16(13-18-9-5-3-6-10-18)21-14-19-15-22-20(17(2)23-19)11-7-4-8-12-20/h3,5-6,9-10,16-17,19,21H,4,7-8,11-15H2,1-2H3.
What are the key properties of N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine?
N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine has a molecular weight of 317.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-1-phenylpropan-2-amine is sourced from PubChem (CID 13370195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).