(5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine

C14H16BrNO3S — CID 107960853

IUPAC(5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2csc(Br)c2)c(OC)c1OC
InChIInChI=1S/C14H16BrNO3S/c1-17-10-5-4-9(13(18-2)14(10)19-3)12(16)8-6-11(15)20-7-8/h4-7,12H,16H2,1-3H3
InChIKeyYBTVWHLTWZMWEI-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.58
Rot. Bonds5

About (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine

(5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine (PubChem CID 107960853) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
PubChem CID107960853
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name(5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2csc(Br)c2)c(OC)c1OC
InChIInChI=1S/C14H16BrNO3S/c1-17-10-5-4-9(13(18-2)14(10)19-3)12(16)8-6-11(15)20-7-8/h4-7,12H,16H2,1-3H3
InChIKeyYBTVWHLTWZMWEI-UHFFFAOYSA-N
XLogP3.58
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-iodothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanamine
CID 79685763
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanamine
CID 43589009
(2-methylthiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
CID 102840906
2-bromo-4-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 107964586
N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine
CID 107961375
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
(5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine
CID 107961381
(3-bromo-4-chlorophenyl)-(3-chloro-2,4-dimethoxyphenyl)methanamine
CID 107998932
(2-methoxyphenyl)-(5-methylthiophen-3-yl)methanamine
CID 65104269
(5-bromothiophen-3-yl)-[2-(trifluoromethoxy)phenyl]methanamine
CID 105141567
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
(2-methylfuran-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
CID 43588995

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine?
The IUPAC name of (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine (CID 107960853) is (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine.
What is the SMILES notation for (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine?
The canonical SMILES for (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine is COc1ccc(C(N)c2csc(Br)c2)c(OC)c1OC.
What is the InChIKey of (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine?
The InChIKey is YBTVWHLTWZMWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-17-10-5-4-9(13(18-2)14(10)19-3)12(16)8-6-11(15)20-7-8/h4-7,12H,16H2,1-3H3.
What are the key properties of (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine?
(5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine has a molecular weight of 358.26 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine is sourced from PubChem (CID 107960853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).