3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol

C18H31NO2 — CID 66227107

IUPAC3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)(COCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H31NO2/c1-5-12-19-18(14-20,16-9-7-6-8-10-16)15-21-13-11-17(2,3)4/h6-10,19-20H,5,11-15H2,1-4H3
InChIKeyJDKANWDALVWIMT-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.33
Rot. Bonds9

About 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol

3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol (PubChem CID 66227107) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol
PubChem CID66227107
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)(COCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H31NO2/c1-5-12-19-18(14-20,16-9-7-6-8-10-16)15-21-13-11-17(2,3)4/h6-10,19-20H,5,11-15H2,1-4H3
InChIKeyJDKANWDALVWIMT-UHFFFAOYSA-N
XLogP3.33
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.33
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

3-hexoxy-2-phenyl-2-(propylamino)propan-1-ol
CID 64811643
2-phenyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 116696045
3-(2-cyclobutylethoxy)-2-phenyl-2-(propylamino)propan-1-ol
CID 106206861
4-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylbutan-1-ol
CID 116695556
3-methylsulfanyl-2-phenyl-2-(propylamino)propan-1-ol
CID 64806019
3-phenyl-3-(propylamino)hexan-1-ol
CID 65234672
2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol
CID 64803814
2-(ethylamino)-2-phenyl-4-(2-propan-2-yloxyethoxy)butan-1-ol
CID 116695489
4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
CID 116696144
4-(2-methoxyethoxy)-2-(methylamino)-2-phenylbutan-1-ol
CID 116695482
2-[2-(diethylamino)ethylamino]-3-methoxy-2-phenylpropan-1-ol
CID 103465829
4-ethoxy-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 116694277

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol?
The IUPAC name of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol (CID 66227107) is 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol is CCCNC(CO)(COCCC(C)(C)C)c1ccccc1.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol?
The InChIKey is JDKANWDALVWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-12-19-18(14-20,16-9-7-6-8-10-16)15-21-13-11-17(2,3)4/h6-10,19-20H,5,11-15H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol?
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol has a molecular weight of 293.45 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol is sourced from PubChem (CID 66227107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).