1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine

C14H16BrClN2S — CID 102839001

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(N(C)C(CN)c2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C14H16BrClN2S/c1-9-3-5-10(6-4-9)18(2)12(8-17)13-7-11(15)14(16)19-13/h3-7,12H,8,17H2,1-2H3
InChIKeyAAYOLSSVXQEBFM-UHFFFAOYSA-N
MW359.72 g/mol
LogP4.61
Rot. Bonds4

About 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine

1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine (PubChem CID 102839001) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine
PubChem CID102839001
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(N(C)C(CN)c2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C14H16BrClN2S/c1-9-3-5-10(6-4-9)18(2)12(8-17)13-7-11(15)14(16)19-13/h3-7,12H,8,17H2,1-2H3
InChIKeyAAYOLSSVXQEBFM-UHFFFAOYSA-N
XLogP4.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine
CID 102838978
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 102838655
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)ethane-1,2-diamine
CID 102839687
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 102838401
1-(4-bromo-5-methylthiophen-2-yl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 102838954
1-(4-bromo-5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 102838794
1-(4,5-dibromothiophen-2-yl)-N,N-dimethylethane-1,2-diamine
CID 102838170
1-(4-bromo-5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]ethane-1,2-diamine
CID 102839484
3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
CID 102836721
1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 105404647
1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 102839141
1-(3-bromothiophen-2-yl)-N-(3,5-dimethylphenyl)-N-methylethane-1,2-diamine
CID 115380401

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine (CID 102839001) is 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine is Cc1ccc(N(C)C(CN)c2cc(Br)c(Cl)s2)cc1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine?
The InChIKey is AAYOLSSVXQEBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c1-9-3-5-10(6-4-9)18(2)12(8-17)13-7-11(15)14(16)19-13/h3-7,12H,8,17H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine?
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine has a molecular weight of 359.72 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 102839001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).