2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine

C13H16N2S — CID 43654900

IUPAC2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
SMILESc1ccc2sc(CCNCC3CC3)nc2c1
InChIInChI=1S/C13H16N2S/c1-2-4-12-11(3-1)15-13(16-12)7-8-14-9-10-5-6-10/h1-4,10,14H,5-9H2
InChIKeyKRSFAVFPLRYLJV-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.84
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine

2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine (PubChem CID 43654900) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
PubChem CID43654900
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
SMILESc1ccc2sc(CCNCC3CC3)nc2c1
InChIInChI=1S/C13H16N2S/c1-2-4-12-11(3-1)15-13(16-12)7-8-14-9-10-5-6-10/h1-4,10,14H,5-9H2
InChIKeyKRSFAVFPLRYLJV-UHFFFAOYSA-N
XLogP2.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 71983741
N-[2-(1,3-benzothiazol-2-yl)ethyl]thian-4-amine
CID 43394930
N-(1,3-benzothiazol-2-ylmethyl)-2-(cyclopropylmethoxy)ethanamine
CID 114097893
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 43512900
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692173
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine (CID 43654900) is 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine is c1ccc2sc(CCNCC3CC3)nc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine?
The InChIKey is KRSFAVFPLRYLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-4-12-11(3-1)15-13(16-12)7-8-14-9-10-5-6-10/h1-4,10,14H,5-9H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine?
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine has a molecular weight of 232.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine is sourced from PubChem (CID 43654900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).