N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine

C15H16Br2ClNS — CID 103401324

IUPACN-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)cc1Br)c1scc(C)c1Cl
InChIInChI=1S/C15H16Br2ClNS/c1-4-19-14(15-13(18)9(3)7-20-15)10-6-11(16)8(2)5-12(10)17/h5-7,14,19H,4H2,1-3H3
InChIKeyFROKVZZMUQXNIK-UHFFFAOYSA-N
MW437.63 g/mol
LogP6.24
Rot. Bonds4

About N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine

N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine (PubChem CID 103401324) has the molecular formula C15H16Br2ClNS and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
PubChem CID103401324
Molecular FormulaC15H16Br2ClNS
Molecular Weight437.63 g/mol
Exact Mass434.91
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)cc1Br)c1scc(C)c1Cl
InChIInChI=1S/C15H16Br2ClNS/c1-4-19-14(15-13(18)9(3)7-20-15)10-6-11(16)8(2)5-12(10)17/h5-7,14,19H,4H2,1-3H3
InChIKeyFROKVZZMUQXNIK-UHFFFAOYSA-N
XLogP6.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103401157
N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103400860
N-[(3-chloro-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103405896
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 103401153
N-[(3-chloro-4-methylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 103401002
N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778
2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404793
N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81472935
(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401154
N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 81472787
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
CID 103400826

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine (CID 103401324) is N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine is CCNC(c1cc(Br)c(C)cc1Br)c1scc(C)c1Cl.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine?
The InChIKey is FROKVZZMUQXNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2ClNS/c1-4-19-14(15-13(18)9(3)7-20-15)10-6-11(16)8(2)5-12(10)17/h5-7,14,19H,4H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine?
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine has a molecular weight of 437.63 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 103401324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).