1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride

C12H20ClNO2 — CID 86262898

IUPAC1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride
SMILESCCCC(N)c1cc(OC)ccc1OC.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-4-5-11(13)10-8-9(14-2)6-7-12(10)15-3;/h6-8,11H,4-5,13H2,1-3H3;1H
InChIKeyZQBJABSSBYSAJJ-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.93
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride

1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 86262898) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride
PubChem CID86262898
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride
SMILESCCCC(N)c1cc(OC)ccc1OC.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-4-5-11(13)10-8-9(14-2)6-7-12(10)15-3;/h6-8,11H,4-5,13H2,1-3H3;1H
InChIKeyZQBJABSSBYSAJJ-UHFFFAOYSA-N
XLogP2.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2,5-dimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171219764
1-(2,5-dimethoxyphenyl)-3-methoxypropan-1-amine
CID 62801010
(4R)-4-amino-4-(2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171200259
(1S)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171236084
(1R)-1-(2-methoxy-5-methylphenyl)butan-1-amine
CID 55278250
(1R)-1-(2,5-dimethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171200247
2-(2,5-dimethoxyphenyl)hexan-3-amine
CID 83047231
1-(2,5-dimethoxyphenyl)-4-methylpentane-1,4-diamine
CID 116934724
1-(4-methoxy-2-methylphenyl)butan-1-amine
CID 43198786
1-(2,5-dimethoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932428
1-(2,5-dimethoxyphenyl)-2-propylpentan-1-ol
CID 82988193
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride (CID 86262898) is 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride is CCCC(N)c1cc(OC)ccc1OC.Cl.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is ZQBJABSSBYSAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-4-5-11(13)10-8-9(14-2)6-7-12(10)15-3;/h6-8,11H,4-5,13H2,1-3H3;1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride?
1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 86262898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).