N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine

C13H13BrClNOS — CID 78943520

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine
SMILESCOc1ccc(Cl)cc1CNCc1sccc1Br
InChIInChI=1S/C13H13BrClNOS/c1-17-12-3-2-10(15)6-9(12)7-16-8-13-11(14)4-5-18-13/h2-6,16H,7-8H2,1H3
InChIKeyMBJUQXVVMKMFGB-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.46
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine

N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine (PubChem CID 78943520) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine
PubChem CID78943520
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine
SMILESCOc1ccc(Cl)cc1CNCc1sccc1Br
InChIInChI=1S/C13H13BrClNOS/c1-17-12-3-2-10(15)6-9(12)7-16-8-13-11(14)4-5-18-13/h2-6,16H,7-8H2,1H3
InChIKeyMBJUQXVVMKMFGB-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(5-chloro-2-methoxyphenyl)methyl]-1-phenylmethanamine
CID 4723308
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17331816
N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838312
1-[2-[(3-bromothiophen-2-yl)methoxy]-5-chloro-3-methoxyphenyl]-N-methylmethanamine
CID 104664426
2-(3-bromothiophen-2-yl)-1-(5-chloro-2-methoxyphenyl)-N-ethylethanamine
CID 115849041
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17331835
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(5-methylfuran-2-yl)methanamine
CID 55071098

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine (CID 78943520) is N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine is COc1ccc(Cl)cc1CNCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine?
The InChIKey is MBJUQXVVMKMFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-17-12-3-2-10(15)6-9(12)7-16-8-13-11(14)4-5-18-13/h2-6,16H,7-8H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine?
N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine has a molecular weight of 346.68 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine is sourced from PubChem (CID 78943520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).