(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride

C13H22ClNO2 — CID 171220710

IUPAC(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cccc(OC)c1[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-9(2)8-10(14)13-11(15-3)6-5-7-12(13)16-4;/h5-7,9-10H,8,14H2,1-4H3;1H/t10-;/m0./s1
InChIKeyXHNMPNBOHHTPEE-PPHPATTJSA-N
MW259.78 g/mol
LogP3.17
Rot. Bonds5

About (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171220710) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171220710
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cccc(OC)c1[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-9(2)8-10(14)13-11(15-3)6-5-7-12(13)16-4;/h5-7,9-10H,8,14H2,1-4H3;1H/t10-;/m0./s1
InChIKeyXHNMPNBOHHTPEE-PPHPATTJSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171201173
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171230236
(1R)-1-(2,6-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 171201163
(1S)-1-(2,6-dimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201155
1-(2,6-dimethoxyphenyl)ethane-1,2-diamine
CID 22756535
(3R)-3-amino-3-(2,6-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171201207
ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 129395371
ethyl 4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 69085588
(1S)-1-(2,6-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171220717
(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171220704
(1R)-2-cyclopropyl-1-(2,6-dimethoxyphenyl)ethanamine;hydrochloride
CID 171201176
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171261396

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171220710) is (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride is COc1cccc(OC)c1[C@@H](N)CC(C)C.Cl.
What is the InChIKey of (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is XHNMPNBOHHTPEE-PPHPATTJSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-9(2)8-10(14)13-11(15-3)6-5-7-12(13)16-4;/h5-7,9-10H,8,14H2,1-4H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 3.17, 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-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171220710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).