2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol

C16H27NO3 — CID 82312437

IUPAC2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol
SMILESCc1ccc(C(O)C(NCCOCCO)C(C)C)cc1
InChIInChI=1S/C16H27NO3/c1-12(2)15(17-8-10-20-11-9-18)16(19)14-6-4-13(3)5-7-14/h4-7,12,15-19H,8-11H2,1-3H3
InChIKeyPNAWQGFKBBWDCU-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.65
Rot. Bonds9

About 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol

2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol (PubChem CID 82312437) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol
PubChem CID82312437
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol
SMILESCc1ccc(C(O)C(NCCOCCO)C(C)C)cc1
InChIInChI=1S/C16H27NO3/c1-12(2)15(17-8-10-20-11-9-18)16(19)14-6-4-13(3)5-7-14/h4-7,12,15-19H,8-11H2,1-3H3
InChIKeyPNAWQGFKBBWDCU-UHFFFAOYSA-N
XLogP1.65
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-3-methyl-1-(4-methylphenyl)butan-1-ol
CID 82312422
2-[2-[[(4-methylphenyl)-phenylmethyl]amino]ethoxy]ethanol
CID 110878023
2-[2-(2-hydroxyethoxy)ethylamino]-1-(4-methylphenyl)ethanol
CID 82312260
2-[2-[1-(4-phenylphenyl)ethylamino]ethoxy]ethanol
CID 43207514
2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethoxy]ethanol
CID 28727479
1-(4-ethoxyphenyl)-2-(2-hydroxyethylamino)-3-methylbutan-1-ol
CID 82314059
(1R)-N-[2-(2-methoxyethoxy)ethyl]-1-(4-methylphenyl)ethanamine
CID 81357099
2-[2-[1-(6-methoxynaphthalen-2-yl)ethylamino]ethoxy]ethanol
CID 43207599
1-(4-fluoro-3-methylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol
CID 82315100
(1S)-N-[2-(3-methoxypropoxy)ethyl]-1-(4-methylphenyl)ethanamine
CID 103179242
1-(2,4-dimethylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]butan-1-ol
CID 82313512
2-(2-methoxyethylamino)-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-ol
CID 82313839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol (CID 82312437) is 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol is Cc1ccc(C(O)C(NCCOCCO)C(C)C)cc1.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol?
The InChIKey is PNAWQGFKBBWDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(2)15(17-8-10-20-11-9-18)16(19)14-6-4-13(3)5-7-14/h4-7,12,15-19H,8-11H2,1-3H3.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol?
2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethylamino]-3-methyl-1-(4-methylphenyl)butan-1-ol is sourced from PubChem (CID 82312437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).