4-[(3S)-3-aminobutyl]-2-ethoxyphenol

C12H19NO2 — CID 94920449

IUPAC4-[(3S)-3-aminobutyl]-2-ethoxyphenol
SMILESCCOc1cc(CC[C@H](C)N)ccc1O
InChIInChI=1S/C12H19NO2/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-9,14H,3-5,13H2,1-2H3/t9-/m0/s1
InChIKeyRGWHPCSWQYPUSS-VIFPVBQESA-N
MW209.29 g/mol
LogP2.07
Rot. Bonds5

About 4-[(3S)-3-aminobutyl]-2-ethoxyphenol

4-[(3S)-3-aminobutyl]-2-ethoxyphenol (PubChem CID 94920449) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-[(3S)-3-aminobutyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(3S)-3-aminobutyl]-2-ethoxyphenol
PubChem CID94920449
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-[(3S)-3-aminobutyl]-2-ethoxyphenol
SMILESCCOc1cc(CC[C@H](C)N)ccc1O
InChIInChI=1S/C12H19NO2/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-9,14H,3-5,13H2,1-2H3/t9-/m0/s1
InChIKeyRGWHPCSWQYPUSS-VIFPVBQESA-N
XLogP2.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
4-[(3R)-3-aminobutyl]-2-propan-2-yloxyphenol
CID 118278100
4-(3-aminobutyl)-2-bromo-6-ethoxyphenol
CID 83954219
4-[(3R)-3-aminobutyl]-2-iodophenol
CID 131145873
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 45094126
4-[[bis(2-methylpropyl)amino]methyl]-2-ethoxyphenol
CID 82982111
2-(3-ethoxy-4-hydroxyphenyl)acetaldehyde
CID 54156927
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
4-amino-2-ethoxyphenol
CID 12856010
2-(3-ethoxy-4-hydroxyphenyl)-N'-hydroxyethanimidamide
CID 59395610
4-(4-ethyl-3-methoxyphenyl)butan-2-amine
CID 118279101
2-ethoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenol
CID 82976727

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminobutyl]-2-ethoxyphenol?
The IUPAC name of 4-[(3S)-3-aminobutyl]-2-ethoxyphenol (CID 94920449) is 4-[(3S)-3-aminobutyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(3S)-3-aminobutyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(3S)-3-aminobutyl]-2-ethoxyphenol is CCOc1cc(CC[C@H](C)N)ccc1O.
What is the InChIKey of 4-[(3S)-3-aminobutyl]-2-ethoxyphenol?
The InChIKey is RGWHPCSWQYPUSS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-9,14H,3-5,13H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[(3S)-3-aminobutyl]-2-ethoxyphenol?
4-[(3S)-3-aminobutyl]-2-ethoxyphenol has a molecular weight of 209.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminobutyl]-2-ethoxyphenol is sourced from PubChem (CID 94920449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).