N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine

C17H27NO2 — CID 62596439

IUPACN-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine
SMILESCOc1cc(C2(CNC(C)C)CCOCC2)ccc1C
InChIInChI=1S/C17H27NO2/c1-13(2)18-12-17(7-9-20-10-8-17)15-6-5-14(3)16(11-15)19-4/h5-6,11,13,18H,7-10,12H2,1-4H3
InChIKeyQNQSZQHWAPSOJF-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.05
Rot. Bonds5

About N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine

N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine (PubChem CID 62596439) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine
PubChem CID62596439
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine
SMILESCOc1cc(C2(CNC(C)C)CCOCC2)ccc1C
InChIInChI=1S/C17H27NO2/c1-13(2)18-12-17(7-9-20-10-8-17)15-6-5-14(3)16(11-15)19-4/h5-6,11,13,18H,7-10,12H2,1-4H3
InChIKeyQNQSZQHWAPSOJF-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine
CID 55131240
N-[[4-(3-methoxyphenyl)oxan-4-yl]methyl]propan-2-amine
CID 62594249
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
N-[[1-(3-methoxy-4-methylphenyl)-3-propylcyclobutyl]methyl]propan-2-amine
CID 65010957
N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine
CID 62596994
N-[[1-(3,4-dimethylphenyl)cyclohexyl]methyl]propan-2-amine
CID 63511609
N-[[1-(4-methoxy-3-propan-2-ylphenyl)cyclopropyl]methyl]propan-2-amine
CID 112519339
N-[[1-(3-methoxy-4-methylphenyl)cyclopropyl]methyl]ethanamine
CID 62595893
N-[[1-(4-ethoxy-3-methylphenyl)cyclopropyl]methyl]propan-2-amine
CID 112518586
2-(3-methoxy-4-methylphenyl)-7-oxaspiro[3.5]nonan-2-amine
CID 65006110
N-[[5-(3-methoxy-4-methylphenyl)spiro[2.3]hexan-5-yl]methyl]-2-methylpropan-2-amine
CID 65008450
[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine;hydrochloride
CID 2852629

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine (CID 62596439) is N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine is COc1cc(C2(CNC(C)C)CCOCC2)ccc1C.
What is the InChIKey of N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine?
The InChIKey is QNQSZQHWAPSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)18-12-17(7-9-20-10-8-17)15-6-5-14(3)16(11-15)19-4/h5-6,11,13,18H,7-10,12H2,1-4H3.
What are the key properties of N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine?
N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methoxy-4-methylphenyl)oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62596439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).