4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine

C14H17BrN2S — CID 65343083

IUPAC4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1cc(C(C)Nc2cc(Br)ccc2N)c(C)s1
InChIInChI=1S/C14H17BrN2S/c1-8-6-12(10(3)18-8)9(2)17-14-7-11(15)4-5-13(14)16/h4-7,9,17H,16H2,1-3H3
InChIKeyVDURLIWCYZAZTN-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.88
Rot. Bonds3

About 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine

4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 65343083) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
PubChem CID65343083
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1cc(C(C)Nc2cc(Br)ccc2N)c(C)s1
InChIInChI=1S/C14H17BrN2S/c1-8-6-12(10(3)18-8)9(2)17-14-7-11(15)4-5-13(14)16/h4-7,9,17H,16H2,1-3H3
InChIKeyVDURLIWCYZAZTN-UHFFFAOYSA-N
XLogP4.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43683002
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824
methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
CID 82777558
4-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965014
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66099897
4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 107787895
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333720
1-(4-bromo-2-chlorophenyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]ethanamine
CID 82774817
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
4-bromo-2,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43126565
6-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489454
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine (CID 65343083) is 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine is Cc1cc(C(C)Nc2cc(Br)ccc2N)c(C)s1.
What is the InChIKey of 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is VDURLIWCYZAZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-8-6-12(10(3)18-8)9(2)17-14-7-11(15)4-5-13(14)16/h4-7,9,17H,16H2,1-3H3.
What are the key properties of 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 325.28 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 65343083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).