1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine

C16H16N2O2S — CID 79227259

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2Cc3ccccc3S2)c1
InChIInChI=1S/C16H16N2O2S/c19-18(20)14-6-3-4-12(8-14)10-17-11-15-9-13-5-1-2-7-16(13)21-15/h1-8,15,17H,9-11H2
InChIKeyKZJPTPHNNCAJIZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.40
Rot. Bonds5

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine (PubChem CID 79227259) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
PubChem CID79227259
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2Cc3ccccc3S2)c1
InChIInChI=1S/C16H16N2O2S/c19-18(20)14-6-3-4-12(8-14)10-17-11-15-9-13-5-1-2-7-16(13)21-15/h1-8,15,17H,9-11H2
InChIKeyKZJPTPHNNCAJIZ-UHFFFAOYSA-N
XLogP3.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.40
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

1-(2,3-dihydro-1-benzothiophen-3-yl)-N-[(3-nitrophenyl)methyl]methanamine
CID 79206156
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
CID 79221945
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
CID 62504015
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
CID 79214063
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 106417654
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
CID 44533600

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine (CID 79227259) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1cccc(CNCC2Cc3ccccc3S2)c1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
The InChIKey is KZJPTPHNNCAJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-18(20)14-6-3-4-12(8-14)10-17-11-15-9-13-5-1-2-7-16(13)21-15/h1-8,15,17H,9-11H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine has a molecular weight of 300.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 79227259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).