3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine

C19H28N2O2S — CID 112539221

IUPAC3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine
SMILESCCCCOc1cc(CC(CN)c2nc(C)c(C)s2)ccc1OC
InChIInChI=1S/C19H28N2O2S/c1-5-6-9-23-18-11-15(7-8-17(18)22-4)10-16(12-20)19-21-13(2)14(3)24-19/h7-8,11,16H,5-6,9-10,12,20H2,1-4H3
InChIKeyQNCKHPXOABUNGU-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.23
Rot. Bonds9

About 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine

3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine (PubChem CID 112539221) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine
PubChem CID112539221
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine
SMILESCCCCOc1cc(CC(CN)c2nc(C)c(C)s2)ccc1OC
InChIInChI=1S/C19H28N2O2S/c1-5-6-9-23-18-11-15(7-8-17(18)22-4)10-16(12-20)19-21-13(2)14(3)24-19/h7-8,11,16H,5-6,9-10,12,20H2,1-4H3
InChIKeyQNCKHPXOABUNGU-UHFFFAOYSA-N
XLogP4.23
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine
CID 83977636
3-(3-butoxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propan-1-amine
CID 83974356
3-(3-butoxy-4-methoxyphenyl)-2-(2,4-dimethylphenyl)propan-1-amine
CID 83972849
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)propan-1-amine
CID 83977702
2-(3,5-dimethylphenyl)-3-(4-methoxy-3-propoxyphenyl)propan-1-amine
CID 83977047
2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
CID 83976271
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
2-(4-methoxy-3-pentoxyphenyl)ethanamine
CID 11096640
4-[1-amino-3-(3-methoxy-4-pentoxyphenyl)propan-2-yl]phenol
CID 83975407
2-(3-methoxyphenyl)-3-(4-methoxy-3-propoxyphenyl)propan-1-amine
CID 83972587
2-(4-methoxy-3-octoxyphenyl)ethanamine
CID 60905213
2-(4-methoxy-3-methylphenyl)-3-(3-methoxy-4-propoxyphenyl)propan-1-amine
CID 83974029

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine (CID 112539221) is 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine is CCCCOc1cc(CC(CN)c2nc(C)c(C)s2)ccc1OC.
What is the InChIKey of 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is QNCKHPXOABUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-5-6-9-23-18-11-15(7-8-17(18)22-4)10-16(12-20)19-21-13(2)14(3)24-19/h7-8,11,16H,5-6,9-10,12,20H2,1-4H3.
What are the key properties of 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine?
3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 348.51 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-4-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 112539221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).