N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine

C17H27NO — CID 79365822

IUPACN-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1ccc(C)cc1C
InChIInChI=1S/C17H27NO/c1-4-9-18-12-15-6-5-10-19-17(15)16-8-7-13(2)11-14(16)3/h7-8,11,15,17-18H,4-6,9-10,12H2,1-3H3
InChIKeyXLVBDQPPYOKWII-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.77
Rot. Bonds5

About N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine

N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine (PubChem CID 79365822) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine
PubChem CID79365822
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1ccc(C)cc1C
InChIInChI=1S/C17H27NO/c1-4-9-18-12-15-6-5-10-19-17(15)16-8-7-13(2)11-14(16)3/h7-8,11,15,17-18H,4-6,9-10,12H2,1-3H3
InChIKeyXLVBDQPPYOKWII-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-bromo-2-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 79365554
N-[[2-(2-methylphenyl)oxan-3-yl]methyl]ethanamine
CID 79364725
N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine
CID 79365098
N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]ethanamine
CID 79365813
N-[[2-(2,5-dimethylphenyl)cyclohexyl]methyl]propan-1-amine
CID 81027499
N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine
CID 102845700
N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79364943
N-[[2-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl]cyclopropanamine
CID 79365930
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 81440274
N-[[2-(4-propan-2-yloxyphenyl)oxan-3-yl]methyl]propan-1-amine
CID 79370721
N-[[2-(2-methyl-1,3-thiazol-4-yl)oxan-3-yl]methyl]propan-1-amine
CID 113472585
N-[[2-(2-ethylphenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79368626

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine (CID 79365822) is N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine is CCCNCC1CCCOC1c1ccc(C)cc1C.
What is the InChIKey of N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine?
The InChIKey is XLVBDQPPYOKWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-9-18-12-15-6-5-10-19-17(15)16-8-7-13(2)11-14(16)3/h7-8,11,15,17-18H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine?
N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 79365822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).