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

C13H21NO3 — CID 7061563

IUPAC(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(OC)c1OC
InChIInChI=1S/C13H21NO3/c1-4-11(9-15)14-8-10-6-5-7-12(16-2)13(10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3/t11-/m0/s1
InChIKeyPVKSSRFGEOCRJZ-NSHDSACASA-N
MW239.31 g/mol
LogP1.56
Rot. Bonds7

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

(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol (PubChem CID 7061563) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
PubChem CID7061563
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(OC)c1OC
InChIInChI=1S/C13H21NO3/c1-4-11(9-15)14-8-10-6-5-7-12(16-2)13(10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3/t11-/m0/s1
InChIKeyPVKSSRFGEOCRJZ-NSHDSACASA-N
XLogP1.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol
CID 54849236
2-[[3-methoxy-2-(2-methylpropoxy)phenyl]methylamino]butan-1-ol
CID 54849183
(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol
CID 97179065
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4716006
2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid
CID 102535747
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899869
N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
CID 115654900
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4722183
(2R)-2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186553
2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054600
(2S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 40726440
(2S)-2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51988439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol (CID 7061563) is (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cccc(OC)c1OC.
What is the InChIKey of (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol?
The InChIKey is PVKSSRFGEOCRJZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-11(9-15)14-8-10-6-5-7-12(16-2)13(10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol has a molecular weight of 239.31 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 7061563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).