(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol

C13H21NO2 — CID 97179065

IUPAC(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(C)c1OC
InChIInChI=1S/C13H21NO2/c1-4-12(9-15)14-8-11-7-5-6-10(2)13(11)16-3/h5-7,12,14-15H,4,8-9H2,1-3H3/t12-/m0/s1
InChIKeyRYXROMRZKWYKOC-LBPRGKRZSA-N
MW223.32 g/mol
LogP1.86
Rot. Bonds6

About (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol

(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol (PubChem CID 97179065) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol
PubChem CID97179065
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(C)c1OC
InChIInChI=1S/C13H21NO2/c1-4-12(9-15)14-8-11-7-5-6-10(2)13(11)16-3/h5-7,12,14-15H,4,8-9H2,1-3H3/t12-/m0/s1
InChIKeyRYXROMRZKWYKOC-LBPRGKRZSA-N
XLogP1.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
CID 7061563
(2R)-2-(naphthalen-1-ylmethylamino)butan-1-ol
CID 918808
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
(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
2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 15278079
2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid
CID 102535747
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4716006
(2S)-2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51988439
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899869
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4722183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol (CID 97179065) is (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cccc(C)c1OC.
What is the InChIKey of (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol?
The InChIKey is RYXROMRZKWYKOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-12(9-15)14-8-11-7-5-6-10(2)13(11)16-3/h5-7,12,14-15H,4,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol?
(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol has a molecular weight of 223.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 97179065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).