2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine

C12H19BrN2S — CID 62568713

IUPAC2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNCC(C)N(C)Cc1csc(Br)c1
InChIInChI=1S/C12H19BrN2S/c1-4-5-14-7-10(2)15(3)8-11-6-12(13)16-9-11/h4,6,9-10,14H,1,5,7-8H2,2-3H3
InChIKeyBIMBRIHIGLYLPA-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.11
Rot. Bonds7

About 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine

2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine (PubChem CID 62568713) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
PubChem CID62568713
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNCC(C)N(C)Cc1csc(Br)c1
InChIInChI=1S/C12H19BrN2S/c1-4-5-14-7-10(2)15(3)8-11-6-12(13)16-9-11/h4,6,9-10,14H,1,5,7-8H2,2-3H3
InChIKeyBIMBRIHIGLYLPA-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 62461722
2-N-[(4-fluorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62569094
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 55089188
4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine
CID 62463683
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1-N-prop-2-enylpropane-1,2-diamine
CID 62570008
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62569774
3-N-[(5-bromothiophen-3-yl)methyl]-1-N-cyclopropyl-3-N,2-dimethylbutane-1,3-diamine
CID 79409590
N-[(5-bromothiophen-3-yl)methyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62839107
2-N-[(2-chlorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62568215
2-[(5-bromothiophen-3-yl)methyl-methylamino]butanamide
CID 62899718
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62461899
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 54982580

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine (CID 62568713) is 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine is C=CCNCC(C)N(C)Cc1csc(Br)c1.
What is the InChIKey of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
The InChIKey is BIMBRIHIGLYLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-4-5-14-7-10(2)15(3)8-11-6-12(13)16-9-11/h4,6,9-10,14H,1,5,7-8H2,2-3H3.
What are the key properties of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine has a molecular weight of 303.27 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine is sourced from PubChem (CID 62568713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).