N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine

C18H24BrNS — CID 79977205

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine
SMILESCCCCc1ccc(C(NCC)c2cc(C)c(Br)s2)cc1
InChIInChI=1S/C18H24BrNS/c1-4-6-7-14-8-10-15(11-9-14)17(20-5-2)16-12-13(3)18(19)21-16/h8-12,17,20H,4-7H2,1-3H3
InChIKeyQTYXVPDMLQVXAN-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.86
Rot. Bonds7

About N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine

N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine (PubChem CID 79977205) has the molecular formula C18H24BrNS and a molecular weight of 366.37 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine
PubChem CID79977205
Molecular FormulaC18H24BrNS
Molecular Weight366.37 g/mol
Exact Mass365.08
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine
SMILESCCCCc1ccc(C(NCC)c2cc(C)c(Br)s2)cc1
InChIInChI=1S/C18H24BrNS/c1-4-6-7-14-8-10-15(11-9-14)17(20-5-2)16-12-13(3)18(19)21-16/h8-12,17,20H,4-7H2,1-3H3
InChIKeyQTYXVPDMLQVXAN-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79977353
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 79977080
N-[(5-bromo-4-methylthiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 79982109
N-[(4-propylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43393768
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(5-bromothiophen-2-yl)-(4-butylphenyl)methyl]propan-1-amine
CID 43496386
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[(4-butylphenyl)-(4-fluorophenyl)methyl]ethanamine
CID 43491214
N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115807132
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 79981650

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine (CID 79977205) is N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine is CCCCc1ccc(C(NCC)c2cc(C)c(Br)s2)cc1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine?
The InChIKey is QTYXVPDMLQVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNS/c1-4-6-7-14-8-10-15(11-9-14)17(20-5-2)16-12-13(3)18(19)21-16/h8-12,17,20H,4-7H2,1-3H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine has a molecular weight of 366.37 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine is sourced from PubChem (CID 79977205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).