3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol

C12H13NOS — CID 117174646

IUPAC3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol
SMILESOc1ccc2scc(CNC3CC3)c2c1
InChIInChI=1S/C12H13NOS/c14-10-3-4-12-11(5-10)8(7-15-12)6-13-9-1-2-9/h3-5,7,9,13-14H,1-2,6H2
InChIKeyUNTIKPNRGSYSPS-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.86
Rot. Bonds3

About 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol

3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol (PubChem CID 117174646) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol
PubChem CID117174646
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol
SMILESOc1ccc2scc(CNC3CC3)c2c1
InChIInChI=1S/C12H13NOS/c14-10-3-4-12-11(5-10)8(7-15-12)6-13-9-1-2-9/h3-5,7,9,13-14H,1-2,6H2
InChIKeyUNTIKPNRGSYSPS-UHFFFAOYSA-N
XLogP2.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-methyl-1-benzothiophen-3-yl)methyl]cyclobutanamine
CID 117185049
3-(aminomethyl)-1-benzothiophen-5-ol
CID 117120749
3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid
CID 117178191
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
2-(5-hydroxy-1-benzothiophen-3-yl)acetic acid
CID 27808
3-[(4-chlorophenoxy)methyl]-1-benzothiophen-5-ol
CID 117174755
2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-N-cyclopentylpropanamide
CID 50961311
3-[(2-hydroxyphenoxy)methyl]-1-benzothiophen-5-ol
CID 117174722
3-amino-4-[(cyclopentylamino)methyl]phenol
CID 117220836
4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,3-diol
CID 64739906
2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157417375
N-[2-(5,6-dimethyl-1-benzothiophen-3-yl)ethyl]cyclopropanamine
CID 81047286

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol (CID 117174646) is 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol is Oc1ccc2scc(CNC3CC3)c2c1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol?
The InChIKey is UNTIKPNRGSYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c14-10-3-4-12-11(5-10)8(7-15-12)6-13-9-1-2-9/h3-5,7,9,13-14H,1-2,6H2.
What are the key properties of 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol?
3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol has a molecular weight of 219.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol is sourced from PubChem (CID 117174646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).