N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine

C19H29NS — CID 114377863

IUPACN-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine
SMILESCC(C)NCc1sc2ccc(C(C)(C)C)cc2c1C(C)C
InChIInChI=1S/C19H29NS/c1-12(2)18-15-10-14(19(5,6)7)8-9-16(15)21-17(18)11-20-13(3)4/h8-10,12-13,20H,11H2,1-7H3
InChIKeyFBQORVKTICPZKV-UHFFFAOYSA-N
MW303.52 g/mol
LogP5.82
Rot. Bonds4

About N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine

N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine (PubChem CID 114377863) has the molecular formula C19H29NS and a molecular weight of 303.52 g/mol. Its IUPAC name is N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine
PubChem CID114377863
Molecular FormulaC19H29NS
Molecular Weight303.52 g/mol
Exact Mass303.20
IUPAC NameN-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine
SMILESCC(C)NCc1sc2ccc(C(C)(C)C)cc2c1C(C)C
InChIInChI=1S/C19H29NS/c1-12(2)18-15-10-14(19(5,6)7)8-9-16(15)21-17(18)11-20-13(3)4/h8-10,12-13,20H,11H2,1-7H3
InChIKeyFBQORVKTICPZKV-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine (CID 114377863) is N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine is CC(C)NCc1sc2ccc(C(C)(C)C)cc2c1C(C)C.
What is the InChIKey of N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine?
The InChIKey is FBQORVKTICPZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS/c1-12(2)18-15-10-14(19(5,6)7)8-9-16(15)21-17(18)11-20-13(3)4/h8-10,12-13,20H,11H2,1-7H3.
What are the key properties of N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine?
N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine has a molecular weight of 303.52 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 114377863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).