2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol

C16H27NO — CID 142028517

IUPAC2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol
SMILESCCCCC(CCN)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-4-5-6-14(9-10-17)16(18)15-8-7-12(2)13(3)11-15/h7-8,11,14,16,18H,4-6,9-10,17H2,1-3H3
InChIKeyOCTBNTDMTLDHNF-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.49
Rot. Bonds7

About 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol

2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol (PubChem CID 142028517) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol.

Molecular Properties

Compound Name2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol
PubChem CID142028517
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol
SMILESCCCCC(CCN)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-4-5-6-14(9-10-17)16(18)15-8-7-12(2)13(3)11-15/h7-8,11,14,16,18H,4-6,9-10,17H2,1-3H3
InChIKeyOCTBNTDMTLDHNF-UHFFFAOYSA-N
XLogP3.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dimethylphenyl)heptan-1-amine
CID 83927883
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
(1R,2R)-2-(aminomethyl)-1-phenylhexan-1-ol
CID 10774706
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050
1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol
CID 65188522
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
4-[(1S)-1-aminopentyl]-2-methylphenol
CID 171145513
(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol
CID 171270776
3-amino-1-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188783
ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol?
The IUPAC name of 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol (CID 142028517) is 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol.
What is the SMILES notation for 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol?
The canonical SMILES for 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol is CCCCC(CCN)C(O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol?
The InChIKey is OCTBNTDMTLDHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-5-6-14(9-10-17)16(18)15-8-7-12(2)13(3)11-15/h7-8,11,14,16,18H,4-6,9-10,17H2,1-3H3.
What are the key properties of 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol?
2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol has a molecular weight of 249.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1-(3,4-dimethylphenyl)hexan-1-ol is sourced from PubChem (CID 142028517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).