1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine

C15H25NO2 — CID 82353715

IUPAC1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine
SMILESCCC(N)COCCCOc1cccc(C)c1C
InChIInChI=1S/C15H25NO2/c1-4-14(16)11-17-9-6-10-18-15-8-5-7-12(2)13(15)3/h5,7-8,14H,4,6,9-11,16H2,1-3H3
InChIKeyYXROEOMTPOJSIB-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.83
Rot. Bonds8

About 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine

1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine (PubChem CID 82353715) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine.

Molecular Properties

Compound Name1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine
PubChem CID82353715
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine
SMILESCCC(N)COCCCOc1cccc(C)c1C
InChIInChI=1S/C15H25NO2/c1-4-14(16)11-17-9-6-10-18-15-8-5-7-12(2)13(15)3/h5,7-8,14H,4,6,9-11,16H2,1-3H3
InChIKeyYXROEOMTPOJSIB-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-propan-2-ylphenoxy)propoxy]butan-2-amine
CID 82353725
1-[3-(2,3-dimethylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354088
1-(2,3-dimethylphenoxy)propan-1-amine
CID 21429261
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
1-[3-(3-propan-2-ylphenoxy)propoxy]butan-2-amine
CID 82353726
1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
1-[2-(2,3-dimethylphenoxy)ethyl]-1-methylhydrazine
CID 82281839
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
3-(2,3-dimethylphenoxy)propyl prop-2-enoate
CID 151952529
2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]ethanamine
CID 82353285

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine?
The IUPAC name of 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine (CID 82353715) is 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine.
What is the SMILES notation for 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine?
The canonical SMILES for 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine is CCC(N)COCCCOc1cccc(C)c1C.
What is the InChIKey of 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine?
The InChIKey is YXROEOMTPOJSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-14(16)11-17-9-6-10-18-15-8-5-7-12(2)13(15)3/h5,7-8,14H,4,6,9-11,16H2,1-3H3.
What are the key properties of 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine?
1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine has a molecular weight of 251.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dimethylphenoxy)propoxy]butan-2-amine is sourced from PubChem (CID 82353715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).