N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine

C13H17BrN2S — CID 104632043

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine
SMILESCC(C)N(CCBr)Cc1nc2ccccc2s1
InChIInChI=1S/C13H17BrN2S/c1-10(2)16(8-7-14)9-13-15-11-5-3-4-6-12(11)17-13/h3-6,10H,7-9H2,1-2H3
InChIKeyPWXCGCZQKIELKX-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.90
Rot. Bonds5

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

N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine (PubChem CID 104632043) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine
PubChem CID104632043
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine
SMILESCC(C)N(CCBr)Cc1nc2ccccc2s1
InChIInChI=1S/C13H17BrN2S/c1-10(2)16(8-7-14)9-13-15-11-5-3-4-6-12(11)17-13/h3-6,10H,7-9H2,1-2H3
InChIKeyPWXCGCZQKIELKX-UHFFFAOYSA-N
XLogP3.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile
CID 115574403
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-benzyl-N-propan-2-ylacetamide
CID 34758404
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine (CID 104632043) is N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine is CC(C)N(CCBr)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine?
The InChIKey is PWXCGCZQKIELKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-10(2)16(8-7-14)9-13-15-11-5-3-4-6-12(11)17-13/h3-6,10H,7-9H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine?
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine has a molecular weight of 313.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine is sourced from PubChem (CID 104632043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).