N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine

C12H19BrN2S — CID 103637840

IUPACN-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H19BrN2S/c1-2-15(10-3-4-10)8-7-14-9-11-5-6-12(13)16-11/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyVJJNFZZJDQYFRY-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.08
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine

N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine (PubChem CID 103637840) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
PubChem CID103637840
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H19BrN2S/c1-2-15(10-3-4-10)8-7-14-9-11-5-6-12(13)16-11/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyVJJNFZZJDQYFRY-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile
CID 113250087
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N'-cyclopropyl-N'-ethyl-N-[(5-ethylfuran-2-yl)methyl]ethane-1,2-diamine
CID 113257663
N'-cyclopropyl-N'-(2-methylpropyl)-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62555061
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898778
N-[(5-chlorothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62554893
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N'-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62557934
N-[(5-bromothiophen-2-yl)methyl]-2-propylsulfonylethanamine
CID 106723329
N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
2-(azetidin-3-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 116680120

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine (CID 103637840) is N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine is CCN(CCNCc1ccc(Br)s1)C1CC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The InChIKey is VJJNFZZJDQYFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-2-15(10-3-4-10)8-7-14-9-11-5-6-12(13)16-11/h5-6,10,14H,2-4,7-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine has a molecular weight of 303.27 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 103637840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).