4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine

C16H27NO — CID 64707882

IUPAC4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)Oc1cccc(C)c1C
InChIInChI=1S/C16H27NO/c1-6-10-17-13(3)11-14(4)18-16-9-7-8-12(2)15(16)5/h7-9,13-14,17H,6,10-11H2,1-5H3
InChIKeyLJXPNSLHBQOUOW-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.85
Rot. Bonds7

About 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine

4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine (PubChem CID 64707882) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine.

Molecular Properties

Compound Name4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine
PubChem CID64707882
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)Oc1cccc(C)c1C
InChIInChI=1S/C16H27NO/c1-6-10-17-13(3)11-14(4)18-16-9-7-8-12(2)15(16)5/h7-9,13-14,17H,6,10-11H2,1-5H3
InChIKeyLJXPNSLHBQOUOW-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine?
The IUPAC name of 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine (CID 64707882) is 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine.
What is the SMILES notation for 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine?
The canonical SMILES for 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine is CCCNC(C)CC(C)Oc1cccc(C)c1C.
What is the InChIKey of 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine?
The InChIKey is LJXPNSLHBQOUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-10-17-13(3)11-14(4)18-16-9-7-8-12(2)15(16)5/h7-9,13-14,17H,6,10-11H2,1-5H3.
What are the key properties of 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine?
4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine has a molecular weight of 249.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenoxy)-N-propylpentan-2-amine is sourced from PubChem (CID 64707882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).