3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol

C12H18ClNO3 — CID 66170017

IUPAC3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCOc1ccc(Cl)cc1CNCC(C)(O)CO
InChIInChI=1S/C12H18ClNO3/c1-12(16,8-15)7-14-6-9-5-10(13)3-4-11(9)17-2/h3-5,14-16H,6-8H2,1-2H3
InChIKeyCCFHLLBOFQDVKZ-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.18
Rot. Bonds6

About 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol

3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 66170017) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
PubChem CID66170017
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCOc1ccc(Cl)cc1CNCC(C)(O)CO
InChIInChI=1S/C12H18ClNO3/c1-12(16,8-15)7-14-6-9-5-10(13)3-4-11(9)17-2/h3-5,14-16H,6-8H2,1-2H3
InChIKeyCCFHLLBOFQDVKZ-UHFFFAOYSA-N
XLogP1.18
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66168561
2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 79016756
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
N-[(5-chloro-2-methoxyphenyl)methyl]-1-phenylmethanamine
CID 4723308
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17331816
N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 115608043
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol (CID 66170017) is 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol is COc1ccc(Cl)cc1CNCC(C)(O)CO.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is CCFHLLBOFQDVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-12(16,8-15)7-14-6-9-5-10(13)3-4-11(9)17-2/h3-5,14-16H,6-8H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 259.73 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66170017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).