N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine

C15H17Br2NS — CID 104851374

IUPACN-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1sccc1Br
InChIInChI=1S/C15H17Br2NS/c1-3-5-18-14(15-13(17)4-6-19-15)11-7-10(2)8-12(16)9-11/h4,6-9,14,18H,3,5H2,1-2H3
InChIKeyJBCSFFLFFNGXJW-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.67
Rot. Bonds5

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

N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 104851374) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
PubChem CID104851374
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC NameN-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1sccc1Br
InChIInChI=1S/C15H17Br2NS/c1-3-5-18-14(15-13(17)4-6-19-15)11-7-10(2)8-12(16)9-11/h4,6-9,14,18H,3,5H2,1-2H3
InChIKeyJBCSFFLFFNGXJW-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 65297026
N-[(3-bromo-5-methylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 104851277
N-[(3-bromothiophen-2-yl)-(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 63797565
N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827845
N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 104851227
N-[(3-bromo-5-methylphenyl)-(furan-2-yl)methyl]propan-1-amine
CID 104851281
N-[(3-bromothiophen-2-yl)-(2-methoxy-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106682117
N-[(4-bromo-3,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 114330849
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 79992101
N-[(3-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 80535679
N-[(3-bromothiophen-2-yl)-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045202
1-(3-bromo-5-methylphenyl)-N-propylpropan-1-amine
CID 114979558

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine (CID 104851374) is N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(Br)c1)c1sccc1Br.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is JBCSFFLFFNGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-3-5-18-14(15-13(17)4-6-19-15)11-7-10(2)8-12(16)9-11/h4,6-9,14,18H,3,5H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 403.18 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104851374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).