N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine

C16H20ClNOS — CID 104815944

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1c(Cl)cccc1OC)c1cccs1
InChIInChI=1S/C16H20ClNOS/c1-3-6-14(16-9-5-10-20-16)18-11-12-13(17)7-4-8-15(12)19-2/h4-5,7-10,14,18H,3,6,11H2,1-2H3
InChIKeyLUADGOUOEIBHEK-UHFFFAOYSA-N
MW309.86 g/mol
LogP5.04
Rot. Bonds7

About N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine

N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 104815944) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID104815944
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1c(Cl)cccc1OC)c1cccs1
InChIInChI=1S/C16H20ClNOS/c1-3-6-14(16-9-5-10-20-16)18-11-12-13(17)7-4-8-15(12)19-2/h4-5,7-10,14,18H,3,6,11H2,1-2H3
InChIKeyLUADGOUOEIBHEK-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.86
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528
1-thiophen-2-yl-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63454808
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102876330
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299
(3R)-3-[(2-chloro-6-methoxyphenyl)methylamino]butan-1-ol
CID 103854792
(2R)-2-[(2-chloro-6-methoxyphenyl)methylamino]butan-1-ol
CID 103924290
N-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827613
N-[(2-chloro-6-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 104815643
N-[(2-chloro-6-methoxyphenyl)methyl]-6-methylheptan-2-amine
CID 104815707
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292496
2-[(2-chloro-6-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 107865058

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine (CID 104815944) is N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NCc1c(Cl)cccc1OC)c1cccs1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is LUADGOUOEIBHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-3-6-14(16-9-5-10-20-16)18-11-12-13(17)7-4-8-15(12)19-2/h4-5,7-10,14,18H,3,6,11H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 309.86 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 104815944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).