N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine

C16H22BrNS2 — CID 107961246

IUPACN-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H22BrNS2/c1-5-8-18-15(11-9-14(17)19-10-11)12-6-7-13(20-12)16(2,3)4/h6-7,9-10,15,18H,5,8H2,1-4H3
InChIKeyUMAXKMYZXRTGSI-UHFFFAOYSA-N
MW372.40 g/mol
LogP5.96
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine

N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 107961246) has the molecular formula C16H22BrNS2 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine
PubChem CID107961246
Molecular FormulaC16H22BrNS2
Molecular Weight372.40 g/mol
Exact Mass371.04
IUPAC NameN-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H22BrNS2/c1-5-8-18-15(11-9-14(17)19-10-11)12-6-7-13(20-12)16(2,3)4/h6-7,9-10,15,18H,5,8H2,1-4H3
InChIKeyUMAXKMYZXRTGSI-UHFFFAOYSA-N
XLogP5.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.40
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine
CID 107961243
N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106785723
2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene
CID 107964939
N-[(5-bromothiophen-3-yl)-(4-butan-2-ylphenyl)methyl]propan-1-amine
CID 107960815
N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 105144437
N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 105142114
N-[(5-bromothiophen-3-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105164352
N-[(5-bromothiophen-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 107960818
N-[(5-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 114021153
N-[(3-bromofuran-2-yl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105150670
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine (CID 107961246) is N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1csc(Br)c1)c1ccc(C(C)(C)C)s1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is UMAXKMYZXRTGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNS2/c1-5-8-18-15(11-9-14(17)19-10-11)12-6-7-13(20-12)16(2,3)4/h6-7,9-10,15,18H,5,8H2,1-4H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 372.40 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107961246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).