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

C13H20ClNO3 — CID 113248212

IUPAC2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H20ClNO3/c1-3-13(8-16,9-17)15-7-10-4-5-12(18-2)11(14)6-10/h4-6,15-17H,3,7-9H2,1-2H3
InChIKeyUZUXQSUXBRSARV-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.57
Rot. Bonds7

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

2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol (PubChem CID 113248212) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
PubChem CID113248212
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H20ClNO3/c1-3-13(8-16,9-17)15-7-10-4-5-12(18-2)11(14)6-10/h4-6,15-17H,3,7-9H2,1-2H3
InChIKeyUZUXQSUXBRSARV-UHFFFAOYSA-N
XLogP1.57
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylbutan-1-ol
CID 65022002
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
2-[(2-chloro-6-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 107865058
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
4-[(3-ethylpentan-3-ylamino)methyl]-2-methoxyphenol
CID 65039215
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
2-[(3-chlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 62517659
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702143
2-chloro-4-[(3-ethylpentan-3-ylamino)methyl]aniline
CID 65040911
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
N-[(3-chloro-4-methoxyphenyl)methyl]-3,5-dimethoxyaniline
CID 65022418

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol (CID 113248212) is 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NCc1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol?
The InChIKey is UZUXQSUXBRSARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-3-13(8-16,9-17)15-7-10-4-5-12(18-2)11(14)6-10/h4-6,15-17H,3,7-9H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol?
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol has a molecular weight of 273.76 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 113248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).