1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol

C17H27NO2 — CID 82315532

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol
SMILESC=CCNC(C)C(O)c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C17H27NO2/c1-7-10-18-12(2)16(19)14-11-13(17(3,4)5)8-9-15(14)20-6/h7-9,11-12,16,18-19H,1,10H2,2-6H3
InChIKeyHPJKZBRUCPUFGE-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.19
Rot. Bonds6

About 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol

1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol (PubChem CID 82315532) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol
PubChem CID82315532
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol
SMILESC=CCNC(C)C(O)c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C17H27NO2/c1-7-10-18-12(2)16(19)14-11-13(17(3,4)5)8-9-15(14)20-6/h7-9,11-12,16,18-19H,1,10H2,2-6H3
InChIKeyHPJKZBRUCPUFGE-UHFFFAOYSA-N
XLogP3.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)-2-(propan-2-ylamino)ethanol
CID 112510982
1-(5-tert-butyl-2-methoxyphenyl)-2-(methylamino)butan-1-ol
CID 82315534
1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
CID 82348223
1-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethylamino]propan-1-ol
CID 82314748
(5-tert-butyl-2-methoxyphenyl)-phenylmethanol
CID 171366960
(2R)-2-amino-2-(5-tert-butyl-2-methoxyphenyl)ethanol
CID 66514274
2-amino-1-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propan-1-ol
CID 84705080
1-(5-tert-butyl-2-methoxyphenyl)-1-hydroxybutan-2-one
CID 116835810
2-[3-(dimethylamino)propylamino]-1-(2-methoxy-5-methylphenyl)propan-1-ol
CID 82313691
1-(5-tert-butyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914596
2-amino-2-(5-tert-butyl-2-methoxyphenyl)-N-methylacetamide
CID 116850378

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol (CID 82315532) is 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol is C=CCNC(C)C(O)c1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol?
The InChIKey is HPJKZBRUCPUFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-7-10-18-12(2)16(19)14-11-13(17(3,4)5)8-9-15(14)20-6/h7-9,11-12,16,18-19H,1,10H2,2-6H3.
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol?
1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol is sourced from PubChem (CID 82315532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).