(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride

C13H22ClNO3 — CID 23623616

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCC[C@@H](CO)NCc1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-11(9-15)14-8-10-5-6-12(16-2)13(7-10)17-3;/h5-7,11,14-15H,4,8-9H2,1-3H3;1H/t11-;/m0./s1
InChIKeyJUNPRUKHHLAGSQ-MERQFXBCSA-N
MW275.78 g/mol
LogP1.99
Rot. Bonds7

About (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride

(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride (PubChem CID 23623616) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
PubChem CID23623616
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCC[C@@H](CO)NCc1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-11(9-15)14-8-10-5-6-12(16-2)13(7-10)17-3;/h5-7,11,14-15H,4,8-9H2,1-3H3;1H/t11-;/m0./s1
InChIKeyJUNPRUKHHLAGSQ-MERQFXBCSA-N
XLogP1.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2S)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 28724580
(2R)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]butan-1-ol
CID 28723108
3-[(3,4-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449243
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 2987379
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17293782
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065806
N-ethyl-2-[4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 94870303
2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride (CID 23623616) is (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride is CC[C@@H](CO)NCc1ccc(OC)c(OC)c1.Cl.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is JUNPRUKHHLAGSQ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-4-11(9-15)14-8-10-5-6-12(16-2)13(7-10)17-3;/h5-7,11,14-15H,4,8-9H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 23623616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).