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

C16H27NO2 — CID 115251012

IUPAC2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol
SMILESCCOc1ccc(CCNCC(CC)CO)cc1C
InChIInChI=1S/C16H27NO2/c1-4-14(12-18)11-17-9-8-15-6-7-16(19-5-2)13(3)10-15/h6-7,10,14,17-18H,4-5,8-9,11-12H2,1-3H3
InChIKeyIYFXPSHIENKNTB-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.54
Rot. Bonds9

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

2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol (PubChem CID 115251012) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol
PubChem CID115251012
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol
SMILESCCOc1ccc(CCNCC(CC)CO)cc1C
InChIInChI=1S/C16H27NO2/c1-4-14(12-18)11-17-9-8-15-6-7-16(19-5-2)13(3)10-15/h6-7,10,14,17-18H,4-5,8-9,11-12H2,1-3H3
InChIKeyIYFXPSHIENKNTB-UHFFFAOYSA-N
XLogP2.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-ethoxy-3-methylphenyl)ethyl]ethane-1,2-diamine
CID 115195419
2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol
CID 115250998
4-[2-(4-ethoxy-3-methylphenyl)ethylamino]butan-2-one
CID 115235921
2-[[(3,4-dimethylphenyl)methylamino]methyl]butan-1-ol
CID 115250742
N-[2-(4-ethoxy-3-methylphenyl)ethyl]acetamide
CID 110788838
2-[(4-ethoxy-3-methylphenyl)methyl]-N-methylbutan-1-amine
CID 116931822
2-[[2-(4-propan-2-yloxyphenyl)ethylamino]methyl]butan-1-ol
CID 115251014
1-tert-butyl-3-[2-(4-ethoxy-3-methylphenyl)ethyl]urea
CID 110775842
2-[[2-(4-methoxy-3-methylphenyl)ethylamino]methyl]-3-methylbutan-1-ol
CID 115252188
1-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]cyclopropan-1-amine
CID 115256919
3-[2-(3,4-diethoxyphenyl)ethylamino]propan-1-ol
CID 82097746
3-(4-ethoxy-3-methylphenyl)-N-methylpropan-1-amine
CID 95439947

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol?
The IUPAC name of 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol (CID 115251012) is 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol?
The canonical SMILES for 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol is CCOc1ccc(CCNCC(CC)CO)cc1C.
What is the InChIKey of 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol?
The InChIKey is IYFXPSHIENKNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-14(12-18)11-17-9-8-15-6-7-16(19-5-2)13(3)10-15/h6-7,10,14,17-18H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol?
2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol has a molecular weight of 265.40 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol is sourced from PubChem (CID 115251012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).