1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol

C16H27NO — CID 65188522

IUPAC1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol
SMILESCCC(CC)C(O)C(CN)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-5-13(6-2)16(18)15(10-17)14-8-7-11(3)12(4)9-14/h7-9,13,15-16,18H,5-6,10,17H2,1-4H3
InChIKeySZOSIXGTDUFQRS-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.14
Rot. Bonds6

About 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol

1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol (PubChem CID 65188522) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol.

Molecular Properties

Compound Name1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol
PubChem CID65188522
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol
SMILESCCC(CC)C(O)C(CN)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-5-13(6-2)16(18)15(10-17)14-8-7-11(3)12(4)9-14/h7-9,13,15-16,18H,5-6,10,17H2,1-4H3
InChIKeySZOSIXGTDUFQRS-UHFFFAOYSA-N
XLogP3.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-4-ethyl-2-(4-methylphenyl)hexan-3-ol
CID 65187944
1-amino-4-ethyl-2-phenylhexan-3-ol
CID 65186056
1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol
CID 65189920
1-amino-2-(4-bromophenyl)-4-ethylhexan-3-ol
CID 65186016
1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol
CID 65189536
1-amino-4-ethyl-2-(4-methoxyphenyl)hexan-3-ol
CID 65185548
3-amino-1-(3,5-dibromophenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 107981150
3-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188524
3-amino-1-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188783
3-amino-2-(3,4-dichlorophenyl)-1-(3,4-dimethylphenyl)propan-1-ol
CID 65190424
3-amino-2-(3,4-dimethylphenyl)-1-thiophen-2-ylpropan-1-ol
CID 65189679
3-amino-1-(5-chlorofuran-2-yl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 106690431

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol?
The IUPAC name of 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol (CID 65188522) is 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol.
What is the SMILES notation for 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol?
The canonical SMILES for 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol is CCC(CC)C(O)C(CN)c1ccc(C)c(C)c1.
What is the InChIKey of 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol?
The InChIKey is SZOSIXGTDUFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-13(6-2)16(18)15(10-17)14-8-7-11(3)12(4)9-14/h7-9,13,15-16,18H,5-6,10,17H2,1-4H3.
What are the key properties of 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol?
1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol has a molecular weight of 249.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol is sourced from PubChem (CID 65188522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).