4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride

C14H20ClN3S — CID 120908997

IUPAC4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCc1nc2ccc(CN3CC(C)C(N)C3)cc2s1.Cl
InChIInChI=1S/C14H19N3S.ClH/c1-9-6-17(8-12(9)15)7-11-3-4-13-14(5-11)18-10(2)16-13;/h3-5,9,12H,6-8,15H2,1-2H3;1H
InChIKeyWTHHHXAZWAKQRE-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.81
Rot. Bonds2

About 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride

4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120908997) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120908997
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCc1nc2ccc(CN3CC(C)C(N)C3)cc2s1.Cl
InChIInChI=1S/C14H19N3S.ClH/c1-9-6-17(8-12(9)15)7-11-3-4-13-14(5-11)18-10(2)16-13;/h3-5,9,12H,6-8,15H2,1-2H3;1H
InChIKeyWTHHHXAZWAKQRE-UHFFFAOYSA-N
XLogP2.81
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846823
(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836368
2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120844245
(3R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120845998
4-methyl-1-[(2-methylquinolin-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909674
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 120908917
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
6-[(2,3-dimethylpiperazin-1-yl)methyl]-2-methyl-1,3-benzothiazole;hydrochloride
CID 120843286
N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120838011
6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120909365
6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 104959176

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride (CID 120908997) is 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride is Cc1nc2ccc(CN3CC(C)C(N)C3)cc2s1.Cl.
What is the InChIKey of 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is WTHHHXAZWAKQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S.ClH/c1-9-6-17(8-12(9)15)7-11-3-4-13-14(5-11)18-10(2)16-13;/h3-5,9,12H,6-8,15H2,1-2H3;1H.
What are the key properties of 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 297.86 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120908997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).