1-(2-methylphenoxy)-3-(octylamino)propan-2-ol

C18H31NO2 — CID 12548704

IUPAC1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
SMILESCCCCCCCCNCC(O)COc1ccccc1C
InChIInChI=1S/C18H31NO2/c1-3-4-5-6-7-10-13-19-14-17(20)15-21-18-12-9-8-11-16(18)2/h8-9,11-12,17,19-20H,3-7,10,13-15H2,1-2H3
InChIKeyMWGVLJBIBICBOE-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.68
Rot. Bonds12

About 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol

1-(2-methylphenoxy)-3-(octylamino)propan-2-ol (PubChem CID 12548704) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
PubChem CID12548704
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
SMILESCCCCCCCCNCC(O)COc1ccccc1C
InChIInChI=1S/C18H31NO2/c1-3-4-5-6-7-10-13-19-14-17(20)15-21-18-12-9-8-11-16(18)2/h8-9,11-12,17,19-20H,3-7,10,13-15H2,1-2H3
InChIKeyMWGVLJBIBICBOE-UHFFFAOYSA-N
XLogP3.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.68
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-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
N-[2-hydroxy-3-(2-methylphenoxy)propyl]heptanamide
CID 84564095
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
N-[2-(2-methylphenoxy)ethyl]pentan-1-amine
CID 60684172
1-(2-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632285
1-[(2-ethoxy-2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 114941993
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 62843457

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol?
The IUPAC name of 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol (CID 12548704) is 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol.
What is the SMILES notation for 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol?
The canonical SMILES for 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol is CCCCCCCCNCC(O)COc1ccccc1C.
What is the InChIKey of 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol?
The InChIKey is MWGVLJBIBICBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-3-4-5-6-7-10-13-19-14-17(20)15-21-18-12-9-8-11-16(18)2/h8-9,11-12,17,19-20H,3-7,10,13-15H2,1-2H3.
What are the key properties of 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol?
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol has a molecular weight of 293.45 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenoxy)-3-(octylamino)propan-2-ol is sourced from PubChem (CID 12548704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).