N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine

C15H17Br2NS — CID 79992525

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)s1)c1ccccc1Br
InChIInChI=1S/C15H17Br2NS/c1-3-8-18-14(11-6-4-5-7-12(11)16)13-9-10(2)15(17)19-13/h4-7,9,14,18H,3,8H2,1-2H3
InChIKeyDKOJFZXMHKEKBX-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.67
Rot. Bonds5

About N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine

N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine (PubChem CID 79992525) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
PubChem CID79992525
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)s1)c1ccccc1Br
InChIInChI=1S/C15H17Br2NS/c1-3-8-18-14(11-6-4-5-7-12(11)16)13-9-10(2)15(17)19-13/h4-7,9,14,18H,3,8H2,1-2H3
InChIKeyDKOJFZXMHKEKBX-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-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 105024816
N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 79992101
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81473765
N-[(2-bromophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 102763887
N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine
CID 80532533
N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 79978158
N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine
CID 115484144
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine (CID 79992525) is N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Br)s1)c1ccccc1Br.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine?
The InChIKey is DKOJFZXMHKEKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-3-8-18-14(11-6-4-5-7-12(11)16)13-9-10(2)15(17)19-13/h4-7,9,14,18H,3,8H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine?
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)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-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine is sourced from PubChem (CID 79992525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).