(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride

C13H22ClNO2 — CID 171235550

IUPAC(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1c(OC)cc(C)cc1OC.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-5-6-10(14)13-11(15-3)7-9(2)8-12(13)16-4;/h7-8,10H,5-6,14H2,1-4H3;1H/t10-;/m0./s1
InChIKeyZTMNLSSKGGETGR-PPHPATTJSA-N
MW259.78 g/mol
LogP3.23
Rot. Bonds5

About (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride

(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride (PubChem CID 171235550) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
PubChem CID171235550
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1c(OC)cc(C)cc1OC.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-5-6-10(14)13-11(15-3)7-9(2)8-12(13)16-4;/h7-8,10H,5-6,14H2,1-4H3;1H/t10-;/m0./s1
InChIKeyZTMNLSSKGGETGR-PPHPATTJSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2,6-dimethoxy-4-methylphenyl)hexan-1-amine
CID 171215923
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine
CID 171235561
methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
1-(7-methoxy-5-methyl-1-benzofuran-2-yl)butan-1-amine
CID 65441128
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026
(1R)-1-(2-methoxy-5-methylphenyl)butan-1-amine
CID 55278250
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
2-(1-aminobutyl)-5-methylbenzene-1,3-diol
CID 55269868
2-amino-2-(2-methoxy-4,6-dimethylphenyl)ethanol
CID 77129779
4-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202404

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride (CID 171235550) is (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride is CCC[C@H](N)c1c(OC)cc(C)cc1OC.Cl.
What is the InChIKey of (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride?
The InChIKey is ZTMNLSSKGGETGR-PPHPATTJSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-5-6-10(14)13-11(15-3)7-9(2)8-12(13)16-4;/h7-8,10H,5-6,14H2,1-4H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride?
(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171235550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).