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

C15H19ClN2S — CID 115066777

IUPAC[2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESNCC1CCC2N=C(Cc3cccc(Cl)c3)SC2C1
InChIInChI=1S/C15H19ClN2S/c16-12-3-1-2-10(6-12)8-15-18-13-5-4-11(9-17)7-14(13)19-15/h1-3,6,11,13-14H,4-5,7-9,17H2
InChIKeyHASTWCVXVLPPHW-UHFFFAOYSA-N
MW294.85 g/mol
LogP3.52
Rot. Bonds3

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

[2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (PubChem CID 115066777) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
PubChem CID115066777
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name[2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESNCC1CCC2N=C(Cc3cccc(Cl)c3)SC2C1
InChIInChI=1S/C15H19ClN2S/c16-12-3-1-2-10(6-12)8-15-18-13-5-4-11(9-17)7-14(13)19-15/h1-3,6,11,13-14H,4-5,7-9,17H2
InChIKeyHASTWCVXVLPPHW-UHFFFAOYSA-N
XLogP3.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066779
3-chloroaniline;cyclopropylmethanamine
CID 69484094
2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066690
[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066703
[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine
CID 142934612
[2-[(3-chlorophenyl)methyl]-4-propylcyclohexyl]methanamine
CID 81011460
3-[(3-chlorophenyl)methyl]cyclobutan-1-amine
CID 142422934
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol
CID 162435587
[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 61280552
N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2,2-diphenylethanamine
CID 23848664
2-[(3-chlorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63403544
2-(3-chlorophenyl)-1-(3-ethylcyclopentyl)ethanamine
CID 65411591

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The IUPAC name of [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (CID 115066777) is [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.
What is the SMILES notation for [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The canonical SMILES for [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is NCC1CCC2N=C(Cc3cccc(Cl)c3)SC2C1.
What is the InChIKey of [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The InChIKey is HASTWCVXVLPPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c16-12-3-1-2-10(6-12)8-15-18-13-5-4-11(9-17)7-14(13)19-15/h1-3,6,11,13-14H,4-5,7-9,17H2.
What are the key properties of [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
[2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine has a molecular weight of 294.85 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is sourced from PubChem (CID 115066777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).