1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol

C20H35NO2 — CID 83934628

IUPAC1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol
SMILESCCC(CC(O)CN)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H35NO2/c1-7-15(10-17(22)12-21)16-8-9-19(23-13-14(2)3)18(11-16)20(4,5)6/h8-9,11,14-15,17,22H,7,10,12-13,21H2,1-6H3
InChIKeyKVAYHDZTIMHGGN-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.22
Rot. Bonds8

About 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol

1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol (PubChem CID 83934628) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol.

Molecular Properties

Compound Name1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol
PubChem CID83934628
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol
SMILESCCC(CC(O)CN)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H35NO2/c1-7-15(10-17(22)12-21)16-8-9-19(23-13-14(2)3)18(11-16)20(4,5)6/h8-9,11,14-15,17,22H,7,10,12-13,21H2,1-6H3
InChIKeyKVAYHDZTIMHGGN-UHFFFAOYSA-N
XLogP4.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
2-tert-butyl-4-hex-5-en-3-yl-1-(2-methylpropoxy)benzene
CID 83934607
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol
CID 83934527
1-amino-4-(3,4-dimethoxyphenyl)hexan-2-ol
CID 83928885
2,4-diamino-1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]butan-1-ol
CID 83934562
2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
CID 83934601
2-(3-tert-butyl-4-methoxyphenyl)-4-methylpentan-1-amine
CID 112509381
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
1-amino-4-(4-fluorophenyl)hexan-2-ol
CID 83930990
5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one
CID 83934538
1-(3-tert-butyl-4-ethoxyphenyl)ethanamine
CID 5123257

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol?
The IUPAC name of 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol (CID 83934628) is 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol.
What is the SMILES notation for 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol?
The canonical SMILES for 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol is CCC(CC(O)CN)c1ccc(OCC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol?
The InChIKey is KVAYHDZTIMHGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-7-15(10-17(22)12-21)16-8-9-19(23-13-14(2)3)18(11-16)20(4,5)6/h8-9,11,14-15,17,22H,7,10,12-13,21H2,1-6H3.
What are the key properties of 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol?
1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol has a molecular weight of 321.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol is sourced from PubChem (CID 83934628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).