N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine

C17H21Br2NS — CID 114330808

IUPACN-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H21Br2NS/c1-4-6-20-15(10-16-14(18)5-7-21-16)13-8-11(2)17(19)12(3)9-13/h5,7-9,15,20H,4,6,10H2,1-3H3
InChIKeyDCJGUZMLZHFYQD-UHFFFAOYSA-N
MW431.24 g/mol
LogP6.17
Rot. Bonds6

About N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine

N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 114330808) has the molecular formula C17H21Br2NS and a molecular weight of 431.24 g/mol. Its IUPAC name is N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
PubChem CID114330808
Molecular FormulaC17H21Br2NS
Molecular Weight431.24 g/mol
Exact Mass428.98
IUPAC NameN-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H21Br2NS/c1-4-6-20-15(10-16-14(18)5-7-21-16)13-8-11(2)17(19)12(3)9-13/h5,7-9,15,20H,4,6,10H2,1-3H3
InChIKeyDCJGUZMLZHFYQD-UHFFFAOYSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.24
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine
CID 115848866
N-[2-(3-bromothiophen-2-yl)-1-(6-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 105139481
N-[2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethyl]propan-1-amine
CID 62602066
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 115849158
N-[2-(3-bromothiophen-2-yl)-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 63412597
N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 81277471
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
CID 115849084
N-[2-(3-bromothiophen-2-yl)-1-thiophen-2-ylethyl]propan-1-amine
CID 62608324
1-(4-bromo-3,5-dimethylphenyl)-N-propylpropan-1-amine
CID 114330802
1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethanol
CID 114329930
N-[2-(3-bromothiophen-2-yl)-1-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115849219

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine (CID 114330808) is N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1sccc1Br)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is DCJGUZMLZHFYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NS/c1-4-6-20-15(10-16-14(18)5-7-21-16)13-8-11(2)17(19)12(3)9-13/h5,7-9,15,20H,4,6,10H2,1-3H3.
What are the key properties of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 431.24 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114330808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).