N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine

C12H12Br2ClNS2 — CID 80532243

IUPACN-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H12Br2ClNS2/c1-2-5-16-11(8-3-4-10(13)17-8)9-6-7(15)12(14)18-9/h3-4,6,11,16H,2,5H2,1H3
InChIKeyNPOXDCRRTSRKFZ-UHFFFAOYSA-N
MW429.63 g/mol
LogP6.08
Rot. Bonds5

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

N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 80532243) has the molecular formula C12H12Br2ClNS2 and a molecular weight of 429.63 g/mol. Its IUPAC name is N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
PubChem CID80532243
Molecular FormulaC12H12Br2ClNS2
Molecular Weight429.63 g/mol
Exact Mass426.85
IUPAC NameN-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H12Br2ClNS2/c1-2-5-16-11(8-3-4-10(13)17-8)9-6-7(15)12(14)18-9/h3-4,6,11,16H,2,5H2,1H3
InChIKeyNPOXDCRRTSRKFZ-UHFFFAOYSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
N-[(5-bromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]propan-1-amine
CID 63502746
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108
N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096496
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(5-bromothiophen-2-yl)-(3-propylphenyl)methyl]propan-1-amine
CID 116544380
N-[(5-bromothiophen-2-yl)-(4-butylphenyl)methyl]propan-1-amine
CID 43496386
N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495485
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503772
N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine
CID 80531171

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine (CID 80532243) is N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)s1)c1cc(Cl)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is NPOXDCRRTSRKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClNS2/c1-2-5-16-11(8-3-4-10(13)17-8)9-6-7(15)12(14)18-9/h3-4,6,11,16H,2,5H2,1H3.
What are the key properties of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 429.63 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80532243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).