N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine

C13H18N2OS — CID 60672423

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-2-16-9-5-8-14-10-13-15-11-6-3-4-7-12(11)17-13/h3-4,6-7,14H,2,5,8-10H2,1H3
InChIKeyZCZRAXGRZWYWJH-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.81
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine (PubChem CID 60672423) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
PubChem CID60672423
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-2-16-9-5-8-14-10-13-15-11-6-3-4-7-12(11)17-13/h3-4,6-7,14H,2,5,8-10H2,1H3
InChIKeyZCZRAXGRZWYWJH-UHFFFAOYSA-N
XLogP2.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-(cyclopropylmethoxy)ethanamine
CID 114097893
N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
CID 106122135
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
[1-(1,3-benzothiazol-2-yl)-5-ethoxypentan-2-yl]hydrazine
CID 105325091
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
CID 106242705
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethoxypropan-1-amine
CID 79017643
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
[1-(1,3-benzothiazol-2-yl)-4-ethoxybutan-2-yl]hydrazine
CID 105325137
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine (CID 60672423) is N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine is CCOCCCNCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine?
The InChIKey is ZCZRAXGRZWYWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-16-9-5-8-14-10-13-15-11-6-3-4-7-12(11)17-13/h3-4,6-7,14H,2,5,8-10H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine is sourced from PubChem (CID 60672423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).