N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

C14H15BrClNS — CID 105401219

IUPACN-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCc1ccc(CNC(C)c2ccc(Cl)s2)cc1Br
InChIInChI=1S/C14H15BrClNS/c1-9-3-4-11(7-12(9)15)8-17-10(2)13-5-6-14(16)18-13/h3-7,10,17H,8H2,1-2H3
InChIKeyBFCBUCHWYQVMQO-UHFFFAOYSA-N
MW344.71 g/mol
LogP5.32
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 105401219) has the molecular formula C14H15BrClNS and a molecular weight of 344.71 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
PubChem CID105401219
Molecular FormulaC14H15BrClNS
Molecular Weight344.71 g/mol
Exact Mass342.98
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCc1ccc(CNC(C)c2ccc(Cl)s2)cc1Br
InChIInChI=1S/C14H15BrClNS/c1-9-3-4-11(7-12(9)15)8-17-10(2)13-5-6-14(16)18-13/h3-7,10,17H,8H2,1-2H3
InChIKeyBFCBUCHWYQVMQO-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.71
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine
CID 43612762
1-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43427117
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 106816707
1-(5-chlorothiophen-2-yl)-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 79978996
N-[(3-bromo-4-methylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 113344561
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
4-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-dimethoxyphenol
CID 43432574
3-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]benzamide
CID 43664726
N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
(1R)-N-[(3-bromo-4-methylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 105401602
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
N'-[1-(5-chlorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 60887972

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (CID 105401219) is N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is Cc1ccc(CNC(C)c2ccc(Cl)s2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is BFCBUCHWYQVMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNS/c1-9-3-4-11(7-12(9)15)8-17-10(2)13-5-6-14(16)18-13/h3-7,10,17H,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 344.71 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 105401219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).