(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine

C13H17NS — CID 81049299

IUPAC(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine
SMILESCc1c(CN)sc2ccc(C(C)C)cc12
InChIInChI=1S/C13H17NS/c1-8(2)10-4-5-12-11(6-10)9(3)13(7-14)15-12/h4-6,8H,7,14H2,1-3H3
InChIKeyKEQVAKXNTKFIHT-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.79
Rot. Bonds2

About (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine

(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine (PubChem CID 81049299) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine
PubChem CID81049299
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine
SMILESCc1c(CN)sc2ccc(C(C)C)cc12
InChIInChI=1S/C13H17NS/c1-8(2)10-4-5-12-11(6-10)9(3)13(7-14)15-12/h4-6,8H,7,14H2,1-3H3
InChIKeyKEQVAKXNTKFIHT-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine (CID 81049299) is (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine is Cc1c(CN)sc2ccc(C(C)C)cc12.
What is the InChIKey of (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine?
The InChIKey is KEQVAKXNTKFIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-8(2)10-4-5-12-11(6-10)9(3)13(7-14)15-12/h4-6,8H,7,14H2,1-3H3.
What are the key properties of (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine?
(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine has a molecular weight of 219.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 81049299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).