1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine

C13H14BrClN2S — CID 104721794

IUPAC1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(NC(CN)c2cc(Br)cs2)cc1Cl
InChIInChI=1S/C13H14BrClN2S/c1-8-2-3-10(5-11(8)15)17-12(6-16)13-4-9(14)7-18-13/h2-5,7,12,17H,6,16H2,1H3
InChIKeyDGNSOEVJVWQFHI-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.58
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine

1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine (PubChem CID 104721794) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
PubChem CID104721794
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC Name1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(NC(CN)c2cc(Br)cs2)cc1Cl
InChIInChI=1S/C13H14BrClN2S/c1-8-2-3-10(5-11(8)15)17-12(6-16)13-4-9(14)7-18-13/h2-5,7,12,17H,6,16H2,1H3
InChIKeyDGNSOEVJVWQFHI-UHFFFAOYSA-N
XLogP4.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 104721910
N-(3-chloro-4-methylphenyl)-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 104721774
1-(4-chlorothiophen-2-yl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 79427844
N-(2-bromo-5-methylphenyl)-1-(4-bromothiophen-2-yl)ethane-1,2-diamine
CID 82757533
1-(5-chloro-2-fluorophenyl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 114843402
N-[1-(4-bromophenyl)propyl]-3-chloro-4-methylaniline
CID 43111547
N-(3-chloro-4-methylphenyl)-1-(4-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 104721816
(4-bromothiophen-2-yl)-(3-chloro-4-methylphenyl)methanamine
CID 107560292
N-(4-bromo-3-chlorophenyl)-1-(4,5-dibromothiophen-2-yl)ethane-1,2-diamine
CID 107619632
N-(3-chloro-4-methylphenyl)-1-(2,5-difluorophenyl)ethane-1,2-diamine
CID 104721773
1-(3-chloro-4-methylphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 106817471
N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine
CID 104721868

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine (CID 104721794) is 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine is Cc1ccc(NC(CN)c2cc(Br)cs2)cc1Cl.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
The InChIKey is DGNSOEVJVWQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-8-2-3-10(5-11(8)15)17-12(6-16)13-4-9(14)7-18-13/h2-5,7,12,17H,6,16H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine has a molecular weight of 345.69 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 104721794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).