N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine

C16H20BrNO2S — CID 29228055

IUPACN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
SMILESCCCOc1c(CNCc2cccs2)cc(Br)cc1OC
InChIInChI=1S/C16H20BrNO2S/c1-3-6-20-16-12(8-13(17)9-15(16)19-2)10-18-11-14-5-4-7-21-14/h4-5,7-9,18H,3,6,10-11H2,1-2H3
InChIKeyLAQOSELQNKGHSK-UHFFFAOYSA-N
MW370.31 g/mol
LogP4.60
Rot. Bonds8

About N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine

N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 29228055) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID29228055
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC NameN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
SMILESCCCOc1c(CNCc2cccs2)cc(Br)cc1OC
InChIInChI=1S/C16H20BrNO2S/c1-3-6-20-16-12(8-13(17)9-15(16)19-2)10-18-11-14-5-4-7-21-14/h4-5,7-9,18H,3,6,10-11H2,1-2H3
InChIKeyLAQOSELQNKGHSK-UHFFFAOYSA-N
XLogP4.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dichloro-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
CID 29225207
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 29228094
1-[2-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 54849867
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 29228113
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine;hydrochloride
CID 6457831
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526249
1-(3-bromo-4-propoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 29222692
2-(2,6-dimethoxy-4-methylphenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 62599304
(2R)-N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-2-amine
CID 29228088
N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 63775094
1-(3-ethoxy-2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 43221014

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine (CID 29228055) is N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine is CCCOc1c(CNCc2cccs2)cc(Br)cc1OC.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is LAQOSELQNKGHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-3-6-20-16-12(8-13(17)9-15(16)19-2)10-18-11-14-5-4-7-21-14/h4-5,7-9,18H,3,6,10-11H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 370.31 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 29228055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).