2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine

C11H19BrN2S — CID 103109681

IUPAC2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
SMILESCCN(C)CC(C)NCc1ccc(Br)s1
InChIInChI=1S/C11H19BrN2S/c1-4-14(3)8-9(2)13-7-10-5-6-11(12)15-10/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyAUQKCXXVROHKQL-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.94
Rot. Bonds6

About 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine

2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine (PubChem CID 103109681) has the molecular formula C11H19BrN2S and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
PubChem CID103109681
Molecular FormulaC11H19BrN2S
Molecular Weight291.26 g/mol
Exact Mass290.05
IUPAC Name2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
SMILESCCN(C)CC(C)NCc1ccc(Br)s1
InChIInChI=1S/C11H19BrN2S/c1-4-14(3)8-9(2)13-7-10-5-6-11(12)15-10/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyAUQKCXXVROHKQL-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-bromothiophen-2-yl)methylamino]propan-1-ol
CID 93082561
N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine
CID 43399889
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
N-[(5-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012083
N-[(5-bromothiophen-2-yl)methyl]-5-methylheptan-3-amine
CID 63452371
4-[2-[(5-bromothiophen-2-yl)methylamino]propyl]phenol
CID 78943406
(2R)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol
CID 28724340
(1R)-1-(4-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 78921804
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)propan-2-amine
CID 43677455
4-[3-[(5-bromothiophen-2-yl)methylamino]butyl]phenol
CID 43746698
N-[(5-bromothiophen-2-yl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592294

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine (CID 103109681) is 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine is CCN(C)CC(C)NCc1ccc(Br)s1.
What is the InChIKey of 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The InChIKey is AUQKCXXVROHKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2S/c1-4-14(3)8-9(2)13-7-10-5-6-11(12)15-10/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine has a molecular weight of 291.26 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 103109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).