5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol

C18H31NO — CID 83939260

IUPAC5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol
SMILESCCC(N)C(O)CC(C)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-7-16(19)17(20)10-13(3)14-9-8-12(2)15(11-14)18(4,5)6/h8-9,11,13,16-17,20H,7,10,19H2,1-6H3
InChIKeyJPQFCCDOURMYPE-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.88
Rot. Bonds5

About 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol

5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol (PubChem CID 83939260) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol.

Molecular Properties

Compound Name5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol
PubChem CID83939260
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol
SMILESCCC(N)C(O)CC(C)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-7-16(19)17(20)10-13(3)14-9-8-12(2)15(11-14)18(4,5)6/h8-9,11,13,16-17,20H,7,10,19H2,1-6H3
InChIKeyJPQFCCDOURMYPE-UHFFFAOYSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-(3-tert-butyl-4-methylphenyl)octan-4-ol
CID 83939263
5-amino-2-(4-propoxyphenyl)heptan-4-ol
CID 83932372
2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene
CID 83939213
5-amino-2-(2-fluoro-4,5-dimethylphenyl)heptan-4-ol
CID 83931688
2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol
CID 83936816
2-(3,4-dimethylphenyl)octane-4,5-diol
CID 83927974
5-amino-2-(3,4-dimethoxyphenyl)octan-4-ol
CID 83928886
2-(5-amino-4-hydroxyheptan-2-yl)-4-methylphenol
CID 83922921
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
5-amino-2-(5-tert-butyl-2-propoxyphenyl)heptan-4-ol
CID 83935661
5-amino-2-(4-methoxy-2,3,6-trimethylphenyl)heptan-4-ol
CID 83939390
2-tert-butyl-4-hex-5-en-3-yl-1-methylbenzene
CID 83939238

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol?
The IUPAC name of 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol (CID 83939260) is 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol.
What is the SMILES notation for 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol?
The canonical SMILES for 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol is CCC(N)C(O)CC(C)c1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol?
The InChIKey is JPQFCCDOURMYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-7-16(19)17(20)10-13(3)14-9-8-12(2)15(11-14)18(4,5)6/h8-9,11,13,16-17,20H,7,10,19H2,1-6H3.
What are the key properties of 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol?
5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol has a molecular weight of 277.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol is sourced from PubChem (CID 83939260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).