N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine

C17H25NO2 — CID 75399543

IUPACN-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine
SMILESCc1cccc(CNCC2COC3(CCCC3)O2)c1C
InChIInChI=1S/C17H25NO2/c1-13-6-5-7-15(14(13)2)10-18-11-16-12-19-17(20-16)8-3-4-9-17/h5-7,16,18H,3-4,8-12H2,1-2H3
InChIKeyQQJLTDRBKUNTCB-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.08
Rot. Bonds4

About N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine

N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine (PubChem CID 75399543) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine
PubChem CID75399543
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine
SMILESCc1cccc(CNCC2COC3(CCCC3)O2)c1C
InChIInChI=1S/C17H25NO2/c1-13-6-5-7-15(14(13)2)10-18-11-16-12-19-17(20-16)8-3-4-9-17/h5-7,16,18H,3-4,8-12H2,1-2H3
InChIKeyQQJLTDRBKUNTCB-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.08
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[4.4]nonan-3-yl)methanamine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine (CID 75399543) is N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine is Cc1cccc(CNCC2COC3(CCCC3)O2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine?
The InChIKey is QQJLTDRBKUNTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-6-5-7-15(14(13)2)10-18-11-16-12-19-17(20-16)8-3-4-9-17/h5-7,16,18H,3-4,8-12H2,1-2H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine?
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine has a molecular weight of 275.39 g/mol, XLogP of 3.08, 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[4.4]nonan-3-yl)methanamine is sourced from PubChem (CID 75399543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).