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

C13H22ClNO2 — CID 171218798

IUPAC(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cccc(OC)c1OC.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-5-9(2)12(14)10-7-6-8-11(15-3)13(10)16-4;/h6-9,12H,5,14H2,1-4H3;1H/t9?,12-;/m0./s1
InChIKeyRQTQWDPRXGMUDZ-RLOOEAFISA-N
MW259.78 g/mol
LogP3.17
Rot. Bonds5

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

(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride (PubChem CID 171218798) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
PubChem CID171218798
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cccc(OC)c1OC.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-5-9(2)12(14)10-7-6-8-11(15-3)13(10)16-4;/h6-9,12H,5,14H2,1-4H3;1H/t9?,12-;/m0./s1
InChIKeyRQTQWDPRXGMUDZ-RLOOEAFISA-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

1-(2,3-dimethoxyphenyl)-2-methylpentan-1-amine
CID 114013501
(1S)-1-(2,3-dimethoxyphenyl)-2-methylpropan-1-amine
CID 97011790
(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201759
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171162154
1-(1-fluoropropyl)-2,3-dimethoxybenzene
CID 91020266
(1R)-2-methyl-1-naphthalen-1-ylbutan-1-amine;hydrochloride
CID 171212055
2-(2,3-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 3029784
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907
(2S)-2-amino-2-(2,3-dimethoxyphenyl)ethanol
CID 55278202
2-methyl-1-(5-methylnaphthalen-1-yl)butan-1-amine
CID 139609928

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride (CID 171218798) is (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1cccc(OC)c1OC.Cl.
What is the InChIKey of (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
The InChIKey is RQTQWDPRXGMUDZ-RLOOEAFISA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-5-9(2)12(14)10-7-6-8-11(15-3)13(10)16-4;/h6-9,12H,5,14H2,1-4H3;1H/t9?,12-;/m0./s1.
What are the key properties of (1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
(1S)-1-(2,3-dimethoxyphenyl)-2-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-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171218798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).