3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine

C16H17N3OS — CID 170867715

IUPAC3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine
SMILESNCCCc1ccc(OCc2ccc3nsnc3c2)cc1
InChIInChI=1S/C16H17N3OS/c17-9-1-2-12-3-6-14(7-4-12)20-11-13-5-8-15-16(10-13)19-21-18-15/h3-8,10H,1-2,9,11,17H2
InChIKeyCJNKJKGXSOBZQN-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.16
Rot. Bonds6

About 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine

3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine (PubChem CID 170867715) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine
PubChem CID170867715
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine
SMILESNCCCc1ccc(OCc2ccc3nsnc3c2)cc1
InChIInChI=1S/C16H17N3OS/c17-9-1-2-12-3-6-14(7-4-12)20-11-13-5-8-15-16(10-13)19-21-18-15/h3-8,10H,1-2,9,11,17H2
InChIKeyCJNKJKGXSOBZQN-UHFFFAOYSA-N
XLogP3.16
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-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

2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168591455
5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598764
3-[4-(pyridin-2-ylmethoxy)phenyl]propan-1-amine
CID 117095285
2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride
CID 18526449
3-[4-(3-fluoropropoxy)phenyl]propan-1-amine
CID 53434413
[4-[[2-[4-[[4-(aminomethyl)phenoxy]methyl]-2-pyridinyl]-4-pyridinyl]methoxy]phenyl]methanamine
CID 102432953
3-[4-(2,2-difluoroethoxy)phenyl]propan-1-amine
CID 84783908
3-(1,3-benzothiazol-6-yl)propan-1-amine
CID 69250616
3-[4-(2,2-difluoropropoxy)phenyl]propan-1-amine
CID 84792717
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine?
The IUPAC name of 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine (CID 170867715) is 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine is NCCCc1ccc(OCc2ccc3nsnc3c2)cc1.
What is the InChIKey of 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine?
The InChIKey is CJNKJKGXSOBZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c17-9-1-2-12-3-6-14(7-4-12)20-11-13-5-8-15-16(10-13)19-21-18-15/h3-8,10H,1-2,9,11,17H2.
What are the key properties of 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine?
3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine has a molecular weight of 299.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 170867715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).