N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine

C16H23NS — CID 104843316

IUPACN-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine
SMILESCCc1c(CNC(C)C)sc2c(C)cc(C)cc12
InChIInChI=1S/C16H23NS/c1-6-13-14-8-11(4)7-12(5)16(14)18-15(13)9-17-10(2)3/h7-8,10,17H,6,9H2,1-5H3
InChIKeyBCJYQNYOTJCPNF-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.58
Rot. Bonds4

About N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine

N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine (PubChem CID 104843316) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine
PubChem CID104843316
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC NameN-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine
SMILESCCc1c(CNC(C)C)sc2c(C)cc(C)cc12
InChIInChI=1S/C16H23NS/c1-6-13-14-8-11(4)7-12(5)16(14)18-15(13)9-17-10(2)3/h7-8,10,17H,6,9H2,1-5H3
InChIKeyBCJYQNYOTJCPNF-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine (CID 104843316) is N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine is CCc1c(CNC(C)C)sc2c(C)cc(C)cc12.
What is the InChIKey of N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine?
The InChIKey is BCJYQNYOTJCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-6-13-14-8-11(4)7-12(5)16(14)18-15(13)9-17-10(2)3/h7-8,10,17H,6,9H2,1-5H3.
What are the key properties of N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine?
N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine has a molecular weight of 261.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5,7-dimethyl-1-benzothiophen-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 104843316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).