(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride

C12H19Cl2NO2 — CID 171221538

IUPAC(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1ccc(OC)c(OC)c1Cl.Cl
InChIInChI=1S/C12H18ClNO2.ClH/c1-4-5-9(14)8-6-7-10(15-2)12(16-3)11(8)13;/h6-7,9H,4-5,14H2,1-3H3;1H/t9-;/m0./s1
InChIKeyOSTXFFQTXGMELK-FVGYRXGTSA-N
MW280.19 g/mol
LogP3.58
Rot. Bonds5

About (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 171221538) has the molecular formula C12H19Cl2NO2 and a molecular weight of 280.19 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
PubChem CID171221538
Molecular FormulaC12H19Cl2NO2
Molecular Weight280.19 g/mol
Exact Mass279.08
IUPAC Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1ccc(OC)c(OC)c1Cl.Cl
InChIInChI=1S/C12H18ClNO2.ClH/c1-4-5-9(14)8-6-7-10(15-2)12(16-3)11(8)13;/h6-7,9H,4-5,14H2,1-3H3;1H/t9-;/m0./s1
InChIKeyOSTXFFQTXGMELK-FVGYRXGTSA-N
XLogP3.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171221531
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
CID 171221566
1-(2-chloro-3-methoxyphenyl)butan-1-amine
CID 86262887
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171221548
(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
CID 171219374
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-(1-amino-3-hydroxypropyl)-2-chloro-6-methoxyphenol;hydrochloride
CID 170874866

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride (CID 171221538) is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride is CCC[C@H](N)c1ccc(OC)c(OC)c1Cl.Cl.
What is the InChIKey of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is OSTXFFQTXGMELK-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H18ClNO2.ClH/c1-4-5-9(14)8-6-7-10(15-2)12(16-3)11(8)13;/h6-7,9H,4-5,14H2,1-3H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 280.19 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171221538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).