1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine

C21H24N2S — CID 177445979

IUPAC1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine
SMILESCN(Cc1cccc2ccsc12)/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2S/c1-21(2,3)19-10-8-16(9-11-19)14-22-23(4)15-18-7-5-6-17-12-13-24-20(17)18/h5-14H,15H2,1-4H3/b22-14+
InChIKeyAYCDXHNSYMQQTG-HYARGMPZSA-N
MW336.50 g/mol
LogP5.66
Rot. Bonds4

About 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine

1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine (PubChem CID 177445979) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine
PubChem CID177445979
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine
SMILESCN(Cc1cccc2ccsc12)/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2S/c1-21(2,3)19-10-8-16(9-11-19)14-22-23(4)15-18-7-5-6-17-12-13-24-20(17)18/h5-14H,15H2,1-4H3/b22-14+
InChIKeyAYCDXHNSYMQQTG-HYARGMPZSA-N
XLogP5.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine?
The IUPAC name of 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine (CID 177445979) is 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine is CN(Cc1cccc2ccsc12)/N=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine?
The InChIKey is AYCDXHNSYMQQTG-HYARGMPZSA-N. The full InChI is InChI=1S/C21H24N2S/c1-21(2,3)19-10-8-16(9-11-19)14-22-23(4)15-18-7-5-6-17-12-13-24-20(17)18/h5-14H,15H2,1-4H3/b22-14+.
What are the key properties of 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine?
1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine has a molecular weight of 336.50 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-N-methylmethanamine is sourced from PubChem (CID 177445979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).