N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine

C18H29NO2 — CID 62453326

IUPACN-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cccc(OCC2CCC(CNCC(C)C)O2)c1C
InChIInChI=1S/C18H29NO2/c1-13(2)10-19-11-16-8-9-17(21-16)12-20-18-7-5-6-14(3)15(18)4/h5-7,13,16-17,19H,8-12H2,1-4H3
InChIKeyIAHGEEJIUQOFEQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.48
Rot. Bonds7

About N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62453326) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID62453326
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cccc(OCC2CCC(CNCC(C)C)O2)c1C
InChIInChI=1S/C18H29NO2/c1-13(2)10-19-11-16-8-9-17(21-16)12-20-18-7-5-6-14(3)15(18)4/h5-7,13,16-17,19H,8-12H2,1-4H3
InChIKeyIAHGEEJIUQOFEQ-UHFFFAOYSA-N
XLogP3.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine (CID 62453326) is N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine is Cc1cccc(OCC2CCC(CNCC(C)C)O2)c1C.
What is the InChIKey of N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is IAHGEEJIUQOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)10-19-11-16-8-9-17(21-16)12-20-18-7-5-6-14(3)15(18)4/h5-7,13,16-17,19H,8-12H2,1-4H3.
What are the key properties of N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62453326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).