1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

C17H22N2OS — CID 61332608

IUPAC1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCCOc1cccc(C(NC)c2nc3c(s2)CCCC3)c1
InChIInChI=1S/C17H22N2OS/c1-3-20-13-8-6-7-12(11-13)16(18-2)17-19-14-9-4-5-10-15(14)21-17/h6-8,11,16,18H,3-5,9-10H2,1-2H3
InChIKeyXQGSMYCHZVPFQV-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.73
Rot. Bonds5

About 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 61332608) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
PubChem CID61332608
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESCCOc1cccc(C(NC)c2nc3c(s2)CCCC3)c1
InChIInChI=1S/C17H22N2OS/c1-3-20-13-8-6-7-12(11-13)16(18-2)17-19-14-9-4-5-10-15(14)21-17/h6-8,11,16,18H,3-5,9-10H2,1-2H3
InChIKeyXQGSMYCHZVPFQV-UHFFFAOYSA-N
XLogP3.73
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 61332716
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 61331562
5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(3-propoxyphenyl)methanamine
CID 62499814
1-(4-bromo-3-methylphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 66478811
N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 61335817
1-(4-cyclopropylphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 79972040
5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(3-methoxyphenyl)methanamine
CID 61331092
1-(3-ethoxyphenyl)-1-(4-methoxyphenyl)-N-methylmethanamine
CID 60819656
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(6-methoxy-3-pyridinyl)-N-methylmethanamine
CID 114937723
N-[(3-bromophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]propan-2-amine
CID 61335434
1-(2,3-difluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine
CID 63667588
N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 61334255

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 61332608) is 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is CCOc1cccc(C(NC)c2nc3c(s2)CCCC3)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is XQGSMYCHZVPFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-20-13-8-6-7-12(11-13)16(18-2)17-19-14-9-4-5-10-15(14)21-17/h6-8,11,16,18H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 302.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 61332608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).