2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol

C16H27NO — CID 62015496

IUPAC2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-5-16(6-2)17(9-10-18)12-15-8-7-13(3)14(4)11-15/h7-8,11,16,18H,5-6,9-10,12H2,1-4H3
InChIKeyYYYLIWGFKOYPSW-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.29
Rot. Bonds7

About 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol

2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol (PubChem CID 62015496) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol
PubChem CID62015496
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-5-16(6-2)17(9-10-18)12-15-8-7-13(3)14(4)11-15/h7-8,11,16,18H,5-6,9-10,12H2,1-4H3
InChIKeyYYYLIWGFKOYPSW-UHFFFAOYSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[pentan-3-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethanol
CID 62013930
2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol
CID 62014876
2-[pentan-3-yl(thiophen-2-ylmethyl)amino]ethanol
CID 62016059
2-[pentan-3-yl(pyridin-3-ylmethyl)amino]ethanol
CID 62013906
4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol
CID 54994704
2-[cyclopentyl-[(3,4-dimethylphenyl)methyl]amino]ethanol
CID 62015858
N-(2-hydroxyethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 54993744
2-[(1-ethylpyrazol-4-yl)methyl-pentan-3-ylamino]ethanol
CID 62128242
2-[1,2-oxazol-5-ylmethyl(pentan-3-yl)amino]ethanol
CID 62016832
2-bromo-4-[[2-methoxyethyl(pentan-3-yl)amino]methyl]phenol
CID 82986263
2-[(2-methyl-1,3-thiazol-5-yl)methyl-pentan-3-ylamino]ethanol
CID 63021364
3-[(3,4-dimethylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134108

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol (CID 62015496) is 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol is CCC(CC)N(CCO)Cc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol?
The InChIKey is YYYLIWGFKOYPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-16(6-2)17(9-10-18)12-15-8-7-13(3)14(4)11-15/h7-8,11,16,18H,5-6,9-10,12H2,1-4H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol?
2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol has a molecular weight of 249.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol is sourced from PubChem (CID 62015496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).