3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol

C14H23NO3 — CID 171858536

IUPAC3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-11-7-5-10(6-8-11)13(17)12(16)9-15-4/h5-8,12-13,15-17H,9H2,1-4H3
InChIKeyVHLFKDRIZRBGHQ-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.48
Rot. Bonds5

About 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol

3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol (PubChem CID 171858536) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol
PubChem CID171858536
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-11-7-5-10(6-8-11)13(17)12(16)9-15-4/h5-8,12-13,15-17H,9H2,1-4H3
InChIKeyVHLFKDRIZRBGHQ-UHFFFAOYSA-N
XLogP1.48
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858532
2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-ol
CID 22486849
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748
2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171858801
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
CID 171857392
1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859140
3-(methylamino)-1-(4-propylphenyl)propane-1,2-diol
CID 171857789
(1S,2R)-1-amino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
CID 171271183
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859115
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol (CID 171858536) is 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol is CNCC(O)C(O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol?
The InChIKey is VHLFKDRIZRBGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-11-7-5-10(6-8-11)13(17)12(16)9-15-4/h5-8,12-13,15-17H,9H2,1-4H3.
What are the key properties of 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol?
3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol has a molecular weight of 253.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol is sourced from PubChem (CID 171858536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).