1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine

C14H23BrN2S — CID 115380381

IUPAC1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C1CC1)C(CN)c1sccc1Br
InChIInChI=1S/C14H23BrN2S/c1-10(2)5-7-17(11-3-4-11)13(9-16)14-12(15)6-8-18-14/h6,8,10-11,13H,3-5,7,9,16H2,1-2H3
InChIKeyRLJVMXWEDXYTIB-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.02
Rot. Bonds7

About 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine

1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 115380381) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID115380381
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C1CC1)C(CN)c1sccc1Br
InChIInChI=1S/C14H23BrN2S/c1-10(2)5-7-17(11-3-4-11)13(9-16)14-12(15)6-8-18-14/h6,8,10-11,13H,3-5,7,9,16H2,1-2H3
InChIKeyRLJVMXWEDXYTIB-UHFFFAOYSA-N
XLogP4.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-ethylethane-1,2-diamine
CID 115380297
N-cyclopropyl-1-(4-cyclopropylphenyl)-N-(3-methylbutyl)ethane-1,2-diamine
CID 79969641
1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 78991737
1-(3-bromothiophen-2-yl)-N,N-diethylethane-1,2-diamine
CID 115380264
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
N-cyclopropyl-1-[4-(methoxymethyl)phenyl]-N-(3-methylbutyl)ethane-1,2-diamine
CID 79013721
1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine
CID 78974725
1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 78973599
1-(3-bromothiophen-2-yl)-N-butan-2-yl-N-butylethane-1,2-diamine
CID 115380378
1-(3-chloro-5-fluorophenyl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114453344
1-(3-bromothiophen-2-yl)-2-[cyclopropyl(3-methylbutyl)amino]ethanone
CID 78974133
N-cyclopropyl-1-(4,5-dibromofuran-2-yl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62085573

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine (CID 115380381) is 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine is CC(C)CCN(C1CC1)C(CN)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is RLJVMXWEDXYTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-10(2)5-7-17(11-3-4-11)13(9-16)14-12(15)6-8-18-14/h6,8,10-11,13H,3-5,7,9,16H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 331.32 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 115380381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).