[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine

C16H22N2OS — CID 115066779

IUPAC[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESCOc1cccc(CC2=NC3CCC(CN)CC3S2)c1
InChIInChI=1S/C16H22N2OS/c1-19-13-4-2-3-11(7-13)9-16-18-14-6-5-12(10-17)8-15(14)20-16/h2-4,7,12,14-15H,5-6,8-10,17H2,1H3
InChIKeyXLVWGBALVMDKJR-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.88
Rot. Bonds4

About [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine

[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (PubChem CID 115066779) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
PubChem CID115066779
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESCOc1cccc(CC2=NC3CCC(CN)CC3S2)c1
InChIInChI=1S/C16H22N2OS/c1-19-13-4-2-3-11(7-13)9-16-18-14-6-5-12(10-17)8-15(14)20-16/h2-4,7,12,14-15H,5-6,8-10,17H2,1H3
InChIKeyXLVWGBALVMDKJR-UHFFFAOYSA-N
XLogP2.88
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine with MolForge

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Related Compounds

(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
[2-[(3-methoxyphenyl)methyl]cyclobutyl]methanamine
CID 81011141
[3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 105392071
1-methoxy-3-[(4-methylcyclohexyl)methyl]benzene
CID 70967395
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66031999
[2-[(3-methoxyphenyl)methoxy]cyclohexyl]methanamine
CID 43329442
[2-[(3-methoxyphenyl)methoxy]cyclopentyl]methanamine
CID 43428902
1-[5-[(3-methoxyphenyl)methyl]pyrimidin-2-yl]piperidin-4-amine
CID 117224093
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N-methylcyclopentan-1-amine
CID 61419887
8-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233101
4-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 79002230
[2-(3-methoxyphenoxy)-4-methylcyclohexyl]methanamine
CID 43293897

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The IUPAC name of [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (CID 115066779) is [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.
What is the SMILES notation for [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The canonical SMILES for [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is COc1cccc(CC2=NC3CCC(CN)CC3S2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The InChIKey is XLVWGBALVMDKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-13-4-2-3-11(7-13)9-16-18-14-6-5-12(10-17)8-15(14)20-16/h2-4,7,12,14-15H,5-6,8-10,17H2,1H3.
What are the key properties of [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine has a molecular weight of 290.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is sourced from PubChem (CID 115066779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).