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

C17H27NO — CID 55131240

IUPACN-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine
SMILESCc1ccc(C2(CNC(C)C)CCOCC2)cc1C
InChIInChI=1S/C17H27NO/c1-13(2)18-12-17(7-9-19-10-8-17)16-6-5-14(3)15(4)11-16/h5-6,11,13,18H,7-10,12H2,1-4H3
InChIKeyOKZREKORYSVDPO-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.35
Rot. Bonds4

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

N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine (PubChem CID 55131240) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine
PubChem CID55131240
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine
SMILESCc1ccc(C2(CNC(C)C)CCOCC2)cc1C
InChIInChI=1S/C17H27NO/c1-13(2)18-12-17(7-9-19-10-8-17)16-6-5-14(3)15(4)11-16/h5-6,11,13,18H,7-10,12H2,1-4H3
InChIKeyOKZREKORYSVDPO-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine (CID 55131240) is N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine is Cc1ccc(C2(CNC(C)C)CCOCC2)cc1C.
What is the InChIKey of N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine?
The InChIKey is OKZREKORYSVDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)18-12-17(7-9-19-10-8-17)16-6-5-14(3)15(4)11-16/h5-6,11,13,18H,7-10,12H2,1-4H3.
What are the key properties of N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine?
N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine has a molecular weight of 261.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethylphenyl)oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55131240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).