N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H16N2O2S — CID 62842328

IUPACN-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCCc3sccc32)c1
InChIInChI=1S/C15H16N2O2S/c18-17(19)12-4-1-3-11(9-12)10-16-14-5-2-6-15-13(14)7-8-20-15/h1,3-4,7-9,14,16H,2,5-6,10H2
InChIKeyHYKCHJCLEFNGQY-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.82
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62842328) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62842328
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCCc3sccc32)c1
InChIInChI=1S/C15H16N2O2S/c18-17(19)12-4-1-3-11(9-12)10-16-14-5-2-6-15-13(14)7-8-20-15/h1,3-4,7-9,14,16H,2,5-6,10H2
InChIKeyHYKCHJCLEFNGQY-UHFFFAOYSA-N
XLogP3.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenyl]methanol
CID 103781819
N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841961
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840387
N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841812
2-bromo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011612
N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106816796
2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011610
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841129
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 80904139
N-[[4-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115523970

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62842328) is N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is O=[N+]([O-])c1cccc(CNC2CCCc3sccc32)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HYKCHJCLEFNGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-17(19)12-4-1-3-11(9-12)10-16-14-5-2-6-15-13(14)7-8-20-15/h1,3-4,7-9,14,16H,2,5-6,10H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 288.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62842328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).