3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine

C17H18N2OS — CID 80740277

IUPAC3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(Nc2ccc3sccc3c2)c1
InChIInChI=1S/C17H18N2OS/c1-11(2)20-16-9-13(18)8-15(10-16)19-14-3-4-17-12(7-14)5-6-21-17/h3-11,19H,18H2,1-2H3
InChIKeyJTACOFVTMUUXFD-UHFFFAOYSA-N
MW298.41 g/mol
LogP5.01
Rot. Bonds4

About 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine

3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80740277) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80740277
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(Nc2ccc3sccc3c2)c1
InChIInChI=1S/C17H18N2OS/c1-11(2)20-16-9-13(18)8-15(10-16)19-14-3-4-17-12(7-14)5-6-21-17/h3-11,19H,18H2,1-2H3
InChIKeyJTACOFVTMUUXFD-UHFFFAOYSA-N
XLogP5.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine 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-N-(3,4-difluorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723054
2-N-(1-benzothiophen-5-yl)-6-propan-2-yloxypyridine-2,5-diamine
CID 65475242
3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80722114
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970
5-methoxy-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-diamine
CID 80723073
3-N-(3,5-dichlorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723309
3-N-(2-methyl-1-thiophen-2-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739717
5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
CID 80739405
N-[(3-propan-2-yloxyphenyl)methyl]-1-benzothiophen-5-amine
CID 63433990
3-N-(2-bromophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723056
3-N-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519
2-N-(1-benzothiophen-5-yl)benzene-1,2-diamine
CID 65475625

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine (CID 80740277) is 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine is CC(C)Oc1cc(N)cc(Nc2ccc3sccc3c2)c1.
What is the InChIKey of 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is JTACOFVTMUUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11(2)20-16-9-13(18)8-15(10-16)19-14-3-4-17-12(7-14)5-6-21-17/h3-11,19H,18H2,1-2H3.
What are the key properties of 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 298.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80740277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).