1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol

C14H18ClNOS — CID 113237031

IUPAC1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1sc2ccccc2c1Cl
InChIInChI=1S/C14H18ClNOS/c1-9(2)11(17)7-16-8-13-14(15)10-5-3-4-6-12(10)18-13/h3-6,9,11,16-17H,7-8H2,1-2H3
InChIKeyFAEDXDDMPQOJTE-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.66
Rot. Bonds5

About 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol

1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol (PubChem CID 113237031) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
PubChem CID113237031
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1sc2ccccc2c1Cl
InChIInChI=1S/C14H18ClNOS/c1-9(2)11(17)7-16-8-13-14(15)10-5-3-4-6-12(10)18-13/h3-6,9,11,16-17H,7-8H2,1-2H3
InChIKeyFAEDXDDMPQOJTE-UHFFFAOYSA-N
XLogP3.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 115621874
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 61282966
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
CID 56808698
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
N-[(3-chloro-1-benzothiophen-2-yl)methyl]hexan-2-amine
CID 63477967
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-propylpropanamide
CID 60664128
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411948
1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115461

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol (CID 113237031) is 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol is CC(C)C(O)CNCc1sc2ccccc2c1Cl.
What is the InChIKey of 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol?
The InChIKey is FAEDXDDMPQOJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-9(2)11(17)7-16-8-13-14(15)10-5-3-4-6-12(10)18-13/h3-6,9,11,16-17H,7-8H2,1-2H3.
What are the key properties of 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol?
1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol has a molecular weight of 283.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 113237031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).