2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol

C13H22N2O2 — CID 83922845

IUPAC2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol
SMILESCc1ccc(O)c(C(O)C(N)CCN(C)C)c1
InChIInChI=1S/C13H22N2O2/c1-9-4-5-12(16)10(8-9)13(17)11(14)6-7-15(2)3/h4-5,8,11,13,16-17H,6-7,14H2,1-3H3
InChIKeyBVKUIKWMFNRKBS-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.01
Rot. Bonds5

About 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol

2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol (PubChem CID 83922845) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol.

Molecular Properties

Compound Name2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol
PubChem CID83922845
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol
SMILESCc1ccc(O)c(C(O)C(N)CCN(C)C)c1
InChIInChI=1S/C13H22N2O2/c1-9-4-5-12(16)10(8-9)13(17)11(14)6-7-15(2)3/h4-5,8,11,13,16-17H,6-7,14H2,1-3H3
InChIKeyBVKUIKWMFNRKBS-UHFFFAOYSA-N
XLogP1.01
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-3-(dimethylamino)-1-phenylpropyl]-4-methylphenol
CID 59775365
2-amino-4-(dimethylamino)-1-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butan-1-ol
CID 83942311
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
3-[2-amino-4-(dimethylamino)-1-hydroxybutyl]phenol
CID 83930273
2-amino-1-(2,5-diethylphenyl)-4-(dimethylamino)butan-1-ol
CID 83920924
2-(5-amino-4-hydroxyheptan-2-yl)-4-methylphenol
CID 83922921
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
2-amino-4-(dimethylamino)-1-(5-fluoro-2-methoxyphenyl)butan-1-ol
CID 83943899
2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
CID 54963614
2-amino-4-(dimethylamino)-1-(2,3-dimethyl-4-propoxyphenyl)butan-1-ol
CID 83939948
2-amino-4-(dimethylamino)-1-(2-ethoxy-5-fluorophenyl)butan-1-ol
CID 83944016
2-amino-1-(5-chloro-2-ethoxy-4-methylphenyl)-4-(dimethylamino)butan-1-ol
CID 83937610

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol?
The IUPAC name of 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol (CID 83922845) is 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol.
What is the SMILES notation for 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol?
The canonical SMILES for 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol is Cc1ccc(O)c(C(O)C(N)CCN(C)C)c1.
What is the InChIKey of 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol?
The InChIKey is BVKUIKWMFNRKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9-4-5-12(16)10(8-9)13(17)11(14)6-7-15(2)3/h4-5,8,11,13,16-17H,6-7,14H2,1-3H3.
What are the key properties of 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol?
2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol has a molecular weight of 238.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(dimethylamino)-1-hydroxybutyl]-4-methylphenol is sourced from PubChem (CID 83922845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).