1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine

C14H23BrN2S — CID 102838731

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine
SMILESCCCCN(C1CC1)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C14H23BrN2S/c1-3-4-7-17(11-5-6-11)13(9-16)14-8-12(15)10(2)18-14/h8,11,13H,3-7,9,16H2,1-2H3
InChIKeyQRYBLCWMXJKBCQ-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.08
Rot. Bonds7

About 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine

1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine (PubChem CID 102838731) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine
PubChem CID102838731
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine
SMILESCCCCN(C1CC1)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C14H23BrN2S/c1-3-4-7-17(11-5-6-11)13(9-16)14-8-12(15)10(2)18-14/h8,11,13H,3-7,9,16H2,1-2H3
InChIKeyQRYBLCWMXJKBCQ-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-5-methylthiophen-2-yl)-N-cyclopentyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 102839739
1-(4-bromo-5-methylthiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 102838940
1-(3-bromofuran-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine
CID 106885648
1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
CID 107869560
N-butyl-N-cyclopropyl-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 61440583
2-N-butyl-2-N-cyclopropylhexane-1,2-diamine
CID 61440730
N-butyl-N-cyclopropyl-1-(furan-3-yl)ethane-1,2-diamine
CID 63208501
N-butyl-N-cyclopropyl-1-[4-(dimethylamino)phenyl]ethane-1,2-diamine
CID 61441069
N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
CID 114453317
N-cyclopropyl-1-(3,4-dimethylphenyl)-N-propylethane-1,2-diamine
CID 43753483
1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 102839682
1-(4-bromo-5-methylthiophen-2-yl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 102838866

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine (CID 102838731) is 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine is CCCCN(C1CC1)C(CN)c1cc(Br)c(C)s1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine?
The InChIKey is QRYBLCWMXJKBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-3-4-7-17(11-5-6-11)13(9-16)14-8-12(15)10(2)18-14/h8,11,13H,3-7,9,16H2,1-2H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine?
1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine has a molecular weight of 331.32 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 102838731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).