N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine

C15H20ClNS — CID 63453706

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H20ClNS/c1-4-10(2)11(3)17-9-14-15(16)12-7-5-6-8-13(12)18-14/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeySACYUQDGFZLMIZ-UHFFFAOYSA-N
MW281.85 g/mol
LogP5.08
Rot. Bonds5

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine (PubChem CID 63453706) has the molecular formula C15H20ClNS and a molecular weight of 281.85 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
PubChem CID63453706
Molecular FormulaC15H20ClNS
Molecular Weight281.85 g/mol
Exact Mass281.10
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H20ClNS/c1-4-10(2)11(3)17-9-14-15(16)12-7-5-6-8-13(12)18-14/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeySACYUQDGFZLMIZ-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494556
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
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78978147
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 63455663
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680127
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031
1-[(2R)-2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one
CID 93423385
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine (CID 63453706) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine is CCC(C)C(C)NCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine?
The InChIKey is SACYUQDGFZLMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNS/c1-4-10(2)11(3)17-9-14-15(16)12-7-5-6-8-13(12)18-14/h5-8,10-11,17H,4,9H2,1-3H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine has a molecular weight of 281.85 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine is sourced from PubChem (CID 63453706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).