2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol

C16H27NO4 — CID 103935740

IUPAC2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol
SMILESCCC(NC(CC)(CO)CO)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO4/c1-5-13(17-16(6-2,10-18)11-19)12-7-8-14(20-3)15(9-12)21-4/h7-9,13,17-19H,5-6,10-11H2,1-4H3
InChIKeyMXRZVQHOKGYZSU-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.88
Rot. Bonds9

About 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol

2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol (PubChem CID 103935740) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol
PubChem CID103935740
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol
SMILESCCC(NC(CC)(CO)CO)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO4/c1-5-13(17-16(6-2,10-18)11-19)12-7-8-14(20-3)15(9-12)21-4/h7-9,13,17-19H,5-6,10-11H2,1-4H3
InChIKeyMXRZVQHOKGYZSU-UHFFFAOYSA-N
XLogP1.88
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
2-(3,4-dimethoxyphenyl)-2-(ethylamino)ethanol
CID 61048531
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
1-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 57046449
1-(3,4-dimethoxyphenyl)-N-(2-methoxypropyl)propan-1-amine
CID 102696299
1-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 43200660
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634495
4-[1-(3,4-dimethoxyphenyl)propylamino]butan-2-ol
CID 64912152
2-[4-[1-(3,4-dimethoxyphenyl)propylamino]phenyl]ethanol
CID 110902643
3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol
CID 103785137
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
[1-(3,4-dimethoxyphenyl)-2-ethoxyethyl]hydrazine
CID 105192155

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol (CID 103935740) is 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol is CCC(NC(CC)(CO)CO)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol?
The InChIKey is MXRZVQHOKGYZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-13(17-16(6-2,10-18)11-19)12-7-8-14(20-3)15(9-12)21-4/h7-9,13,17-19H,5-6,10-11H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol?
2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol has a molecular weight of 297.40 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)propylamino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103935740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).