1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol

C17H29NO2 — CID 60745298

IUPAC1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CNCCCC(C)C)c1
InChIInChI=1S/C17H29NO2/c1-13(2)6-5-9-18-11-16(19)12-20-17-10-14(3)7-8-15(17)4/h7-8,10,13,16,18-19H,5-6,9,11-12H2,1-4H3
InChIKeyUKBUSUQOUPLZSA-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.07
Rot. Bonds9

About 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol

1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol (PubChem CID 60745298) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
PubChem CID60745298
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CNCCCC(C)C)c1
InChIInChI=1S/C17H29NO2/c1-13(2)6-5-9-18-11-16(19)12-20-17-10-14(3)7-8-15(17)4/h7-8,10,13,16,18-19H,5-6,9,11-12H2,1-4H3
InChIKeyUKBUSUQOUPLZSA-UHFFFAOYSA-N
XLogP3.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192
1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63967113
1-(2,5-dimethylphenoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102697861
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909776
1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
1-(2,5-dimethylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463540
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(1-cyclopropylethylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 54938516
2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 142614193
1-(2,5-dimethylphenoxy)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propan-2-ol
CID 106400654
1-(2-methoxy-4-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115475920

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol (CID 60745298) is 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol is Cc1ccc(C)c(OCC(O)CNCCCC(C)C)c1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
The InChIKey is UKBUSUQOUPLZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(2)6-5-9-18-11-16(19)12-20-17-10-14(3)7-8-15(17)4/h7-8,10,13,16,18-19H,5-6,9,11-12H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol is sourced from PubChem (CID 60745298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).