N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine

C18H27NO2 — CID 75445606

IUPACN-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine
SMILESCc1cccc(CNCC2COC3(CCCCC3)O2)c1C
InChIInChI=1S/C18H27NO2/c1-14-7-6-8-16(15(14)2)11-19-12-17-13-20-18(21-17)9-4-3-5-10-18/h6-8,17,19H,3-5,9-13H2,1-2H3
InChIKeyNSWQEGAOMMSMHK-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.47
Rot. Bonds4

About N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine

N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine (PubChem CID 75445606) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine
PubChem CID75445606
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine
SMILESCc1cccc(CNCC2COC3(CCCCC3)O2)c1C
InChIInChI=1S/C18H27NO2/c1-14-7-6-8-16(15(14)2)11-19-12-17-13-20-18(21-17)9-4-3-5-10-18/h6-8,17,19H,3-5,9-13H2,1-2H3
InChIKeyNSWQEGAOMMSMHK-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine (CID 75445606) is N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine is Cc1cccc(CNCC2COC3(CCCCC3)O2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
The InChIKey is NSWQEGAOMMSMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-7-6-8-16(15(14)2)11-19-12-17-13-20-18(21-17)9-4-3-5-10-18/h6-8,17,19H,3-5,9-13H2,1-2H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine has a molecular weight of 289.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine is sourced from PubChem (CID 75445606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).