3-(3-ethoxy-4-methoxyphenyl)butan-1-amine

C13H21NO2 — CID 116989291

IUPAC3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
SMILESCCOc1cc(C(C)CCN)ccc1OC
InChIInChI=1S/C13H21NO2/c1-4-16-13-9-11(10(2)7-8-14)5-6-12(13)15-3/h5-6,9-10H,4,7-8,14H2,1-3H3
InChIKeyDFGLSGKEKMGBNF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.55
Rot. Bonds6

About 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine

3-(3-ethoxy-4-methoxyphenyl)butan-1-amine (PubChem CID 116989291) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
PubChem CID116989291
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
SMILESCCOc1cc(C(C)CCN)ccc1OC
InChIInChI=1S/C13H21NO2/c1-4-16-13-9-11(10(2)7-8-14)5-6-12(13)15-3/h5-6,9-10H,4,7-8,14H2,1-3H3
InChIKeyDFGLSGKEKMGBNF-UHFFFAOYSA-N
XLogP2.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
6-(4-ethoxy-3-methoxyphenyl)heptan-3-amine
CID 83938317
3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
CID 83938307
3-(3-ethoxy-4-methoxyphenyl)butanenitrile
CID 135293000
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine (CID 116989291) is 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine is CCOc1cc(C(C)CCN)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine?
The InChIKey is DFGLSGKEKMGBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-16-13-9-11(10(2)7-8-14)5-6-12(13)15-3/h5-6,9-10H,4,7-8,14H2,1-3H3.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine?
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 116989291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).