3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol

C12H18ClNO3 — CID 115122219

IUPAC3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
SMILESCOc1ccc(CN(C)CC(O)CO)c(Cl)c1
InChIInChI=1S/C12H18ClNO3/c1-14(7-10(16)8-15)6-9-3-4-11(17-2)5-12(9)13/h3-5,10,15-16H,6-8H2,1-2H3
InChIKeyMVIISLROAYZQOP-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.13
Rot. Bonds6

About 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol

3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol (PubChem CID 115122219) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
PubChem CID115122219
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
SMILESCOc1ccc(CN(C)CC(O)CO)c(Cl)c1
InChIInChI=1S/C12H18ClNO3/c1-14(7-10(16)8-15)6-9-3-4-11(17-2)5-12(9)13/h3-5,10,15-16H,6-8H2,1-2H3
InChIKeyMVIISLROAYZQOP-UHFFFAOYSA-N
XLogP1.13
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228107
1-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 111824359
3-[(3-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 78907088
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133466
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131113
1-amino-3-[(2,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 115121489
(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170143
3-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122202
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol
CID 111824360
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 115244233

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol?
The IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol (CID 115122219) is 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol is COc1ccc(CN(C)CC(O)CO)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol?
The InChIKey is MVIISLROAYZQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-14(7-10(16)8-15)6-9-3-4-11(17-2)5-12(9)13/h3-5,10,15-16H,6-8H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol?
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol has a molecular weight of 259.73 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol is sourced from PubChem (CID 115122219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).