N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine

C21H25NS — CID 58128823

IUPACN-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine
SMILESCC(C)c1sc2ccc(NCc3ccccc3)cc2c1C(C)C
InChIInChI=1S/C21H25NS/c1-14(2)20-18-12-17(22-13-16-8-6-5-7-9-16)10-11-19(18)23-21(20)15(3)4/h5-12,14-15,22H,13H2,1-4H3
InChIKeyHFWXBGIZGFBKBX-UHFFFAOYSA-N
MW323.50 g/mol
LogP6.76
Rot. Bonds5

About N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine

N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine (PubChem CID 58128823) has the molecular formula C21H25NS and a molecular weight of 323.50 g/mol. Its IUPAC name is N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine
PubChem CID58128823
Molecular FormulaC21H25NS
Molecular Weight323.50 g/mol
Exact Mass323.17
IUPAC NameN-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine
SMILESCC(C)c1sc2ccc(NCc3ccccc3)cc2c1C(C)C
InChIInChI=1S/C21H25NS/c1-14(2)20-18-12-17(22-13-16-8-6-5-7-9-16)10-11-19(18)23-21(20)15(3)4/h5-12,14-15,22H,13H2,1-4H3
InChIKeyHFWXBGIZGFBKBX-UHFFFAOYSA-N
XLogP6.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine?
The IUPAC name of N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine (CID 58128823) is N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine.
What is the SMILES notation for N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine?
The canonical SMILES for N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine is CC(C)c1sc2ccc(NCc3ccccc3)cc2c1C(C)C.
What is the InChIKey of N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine?
The InChIKey is HFWXBGIZGFBKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NS/c1-14(2)20-18-12-17(22-13-16-8-6-5-7-9-16)10-11-19(18)23-21(20)15(3)4/h5-12,14-15,22H,13H2,1-4H3.
What are the key properties of N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine?
N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine has a molecular weight of 323.50 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,3-di(propan-2-yl)-1-benzothiophen-5-amine is sourced from PubChem (CID 58128823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).