(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium

C19H32NO4+ — CID 5134571

IUPAC(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium
SMILESCCC1(C)CC(C(O)C[NH2+]Cc2ccc(OC)c(OC)c2)CCO1
InChIInChI=1S/C19H31NO4/c1-5-19(2)11-15(8-9-24-19)16(21)13-20-12-14-6-7-17(22-3)18(10-14)23-4/h6-7,10,15-16,20-21H,5,8-9,11-13H2,1-4H3/p+1
InChIKeyRMOMIOWOQMAUHS-UHFFFAOYSA-O
MW338.47 g/mol
LogP1.72
Rot. Bonds8

About (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium

(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium (PubChem CID 5134571) has the molecular formula C19H32NO4+ and a molecular weight of 338.47 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium
PubChem CID5134571
Molecular FormulaC19H32NO4+
Molecular Weight338.47 g/mol
Exact Mass338.23
IUPAC Name(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium
SMILESCCC1(C)CC(C(O)C[NH2+]Cc2ccc(OC)c(OC)c2)CCO1
InChIInChI=1S/C19H31NO4/c1-5-19(2)11-15(8-9-24-19)16(21)13-20-12-14-6-7-17(22-3)18(10-14)23-4/h6-7,10,15-16,20-21H,5,8-9,11-13H2,1-4H3/p+1
InChIKeyRMOMIOWOQMAUHS-UHFFFAOYSA-O
XLogP1.72
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)methyl-[(2S)-2-[(2S,4S)-2-ethyl-2-methyloxan-4-yl]-2-hydroxyethyl]azanium
CID 7075919
(3,4-dimethoxyphenyl)methyl-[(2S)-2-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-2-hydroxyethyl]azanium
CID 7075914
(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 2172948
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7374760
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639707
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709
1-(2-ethyl-2-methyloxan-4-yl)propan-1-amine
CID 79307561
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium (CID 5134571) is (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium is CCC1(C)CC(C(O)C[NH2+]Cc2ccc(OC)c(OC)c2)CCO1.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium?
The InChIKey is RMOMIOWOQMAUHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31NO4/c1-5-19(2)11-15(8-9-24-19)16(21)13-20-12-14-6-7-17(22-3)18(10-14)23-4/h6-7,10,15-16,20-21H,5,8-9,11-13H2,1-4H3/p+1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium?
(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium has a molecular weight of 338.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium is sourced from PubChem (CID 5134571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).