1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol

C17H29NO2 — CID 60743860

IUPAC1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
SMILESCCc1cccc(OCC(O)CNCCCC(C)C)c1
InChIInChI=1S/C17H29NO2/c1-4-15-8-5-9-17(11-15)20-13-16(19)12-18-10-6-7-14(2)3/h5,8-9,11,14,16,18-19H,4,6-7,10,12-13H2,1-3H3
InChIKeyPNLNDLQWUZGCAD-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.01
Rot. Bonds10

About 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol

1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol (PubChem CID 60743860) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
PubChem CID60743860
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
SMILESCCc1cccc(OCC(O)CNCCCC(C)C)c1
InChIInChI=1S/C17H29NO2/c1-4-15-8-5-9-17(11-15)20-13-16(19)12-18-10-6-7-14(2)3/h5,8-9,11,14,16,18-19H,4,6-7,10,12-13H2,1-3H3
InChIKeyPNLNDLQWUZGCAD-UHFFFAOYSA-N
XLogP3.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.01
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-(3-ethylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635464
1-(4-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745292
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635591
5-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131486
1-[3-(methoxymethyl)phenoxy]-3-(propylamino)propan-2-ol
CID 63986764
1-(2-but-3-enoxyethylamino)-3-(3-ethylphenoxy)propan-2-ol
CID 106401529
1-(3-ethylphenoxy)-3-[[(1S)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 81391202
5-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpentan-1-ol
CID 106160109
1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80584604
(2S)-1-[2-(3-methoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 97356530
1-(3-methylphenoxy)-3-(3-phenylpropylamino)propan-2-ol;hydrochloride
CID 117067234

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
The IUPAC name of 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol (CID 60743860) is 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol.
What is the SMILES notation for 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
The canonical SMILES for 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol is CCc1cccc(OCC(O)CNCCCC(C)C)c1.
What is the InChIKey of 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
The InChIKey is PNLNDLQWUZGCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-15-8-5-9-17(11-15)20-13-16(19)12-18-10-6-7-14(2)3/h5,8-9,11,14,16,18-19H,4,6-7,10,12-13H2,1-3H3.
What are the key properties of 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol?
1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol is sourced from PubChem (CID 60743860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).