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

C16H27NO — CID 65189920

IUPAC1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol
SMILESCCC(C)(C)C(O)C(CN)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-6-16(4,5)15(18)14(10-17)13-8-7-11(2)12(3)9-13/h7-9,14-15,18H,6,10,17H2,1-5H3
InChIKeyXHLTUFXMDFNMBV-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.14
Rot. Bonds5

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

1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol (PubChem CID 65189920) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol.

Molecular Properties

Compound Name1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol
PubChem CID65189920
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol
SMILESCCC(C)(C)C(O)C(CN)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-6-16(4,5)15(18)14(10-17)13-8-7-11(2)12(3)9-13/h7-9,14-15,18H,6,10,17H2,1-5H3
InChIKeyXHLTUFXMDFNMBV-UHFFFAOYSA-N
XLogP3.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-4,4-dimethyl-2-naphthalen-2-ylhexan-3-ol
CID 69330267
1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol
CID 65188522
1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol
CID 65189332
1-amino-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 65190191
1-amino-4,4-dimethyl-2-[4-(2-methylpropoxy)phenyl]hexan-3-ol
CID 65189512
1-amino-2-(3,4-dimethylphenyl)-5-ethoxypentan-3-ol
CID 65189536
3-amino-1-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188783
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-(5-chlorofuran-2-yl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 106690431
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

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol?
The IUPAC name of 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol (CID 65189920) is 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol.
What is the SMILES notation for 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol?
The canonical SMILES for 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol is CCC(C)(C)C(O)C(CN)c1ccc(C)c(C)c1.
What is the InChIKey of 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol?
The InChIKey is XHLTUFXMDFNMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-16(4,5)15(18)14(10-17)13-8-7-11(2)12(3)9-13/h7-9,14-15,18H,6,10,17H2,1-5H3.
What are the key properties of 1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol?
1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol has a molecular weight of 249.40 g/mol, XLogP of 3.14, 5 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)-4,4-dimethylhexan-3-ol is sourced from PubChem (CID 65189920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).