2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine

C19H22N2O2S — CID 83976271

IUPAC2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
SMILESCCOc1ccc(CC(CN)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H22N2O2S/c1-3-23-16-9-8-13(11-17(16)22-2)10-14(12-20)19-21-15-6-4-5-7-18(15)24-19/h4-9,11,14H,3,10,12,20H2,1-2H3
InChIKeyLMVCIDRJSJCNSO-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.99
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine

2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine (PubChem CID 83976271) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
PubChem CID83976271
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
SMILESCCOc1ccc(CC(CN)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H22N2O2S/c1-3-23-16-9-8-13(11-17(16)22-2)10-14(12-20)19-21-15-6-4-5-7-18(15)24-19/h4-9,11,14H,3,10,12,20H2,1-2H3
InChIKeyLMVCIDRJSJCNSO-UHFFFAOYSA-N
XLogP3.99
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 8694720
3-(3,4-dimethoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine
CID 83977636
2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83976275
3-(4-ethoxy-3-methoxyphenyl)-2-(2-ethoxy-5-methylphenyl)propan-1-amine
CID 83974529
2-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
CID 112539196
3-(4-ethoxy-3-methoxyphenyl)-2-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 83973627
3-(3,4-diethoxyphenyl)-2-(3-methoxyphenyl)propan-1-amine
CID 83972590
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
3-(3,4-diethoxyphenyl)-2-(2-methoxy-5-methylphenyl)propan-1-amine
CID 83974597
3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine
CID 112539221
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
3-(3-ethoxy-4-methoxyphenyl)-2-(4-propan-2-ylphenyl)propan-1-amine
CID 83973107

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine (CID 83976271) is 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine is CCOc1ccc(CC(CN)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine?
The InChIKey is LMVCIDRJSJCNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-23-16-9-8-13(11-17(16)22-2)10-14(12-20)19-21-15-6-4-5-7-18(15)24-19/h4-9,11,14H,3,10,12,20H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine?
2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine has a molecular weight of 342.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 83976271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).