N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride

C11H20BrClN2S — CID 119928808

IUPACN'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
SMILESCN(Cc1csc(Br)c1)CC(C)(C)CN.Cl
InChIInChI=1S/C11H19BrN2S.ClH/c1-11(2,7-13)8-14(3)5-9-4-10(12)15-6-9;/h4,6H,5,7-8,13H2,1-3H3;1H
InChIKeyPMKNLMBSUXJLNO-UHFFFAOYSA-N
MW327.72 g/mol
LogP3.35
Rot. Bonds5

About N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride

N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride (PubChem CID 119928808) has the molecular formula C11H20BrClN2S and a molecular weight of 327.72 g/mol. Its IUPAC name is N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
PubChem CID119928808
Molecular FormulaC11H20BrClN2S
Molecular Weight327.72 g/mol
Exact Mass326.02
IUPAC NameN'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
SMILESCN(Cc1csc(Br)c1)CC(C)(C)CN.Cl
InChIInChI=1S/C11H19BrN2S.ClH/c1-11(2,7-13)8-14(3)5-9-4-10(12)15-6-9;/h4,6H,5,7-8,13H2,1-3H3;1H
InChIKeyPMKNLMBSUXJLNO-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-N,2,2-trimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62260009
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pentan-3-ol
CID 115919436
4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66452184
N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79702116
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928986
N-[(5-bromothiophen-3-yl)methyl]-N'-tert-butyl-N,2-dimethylpropane-1,3-diamine
CID 62462074
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine
CID 62262842
N-[(5-bromothiophen-3-yl)methyl]-N'-cyclopropyl-2-ethyl-N,2-dimethylpropane-1,3-diamine
CID 62260869
N'-[(5-bromothiophen-3-yl)methyl]-N'-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 62557712
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclopentan-1-amine
CID 66009049
1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine
CID 79706654
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62461899

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride (CID 119928808) is N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride is CN(Cc1csc(Br)c1)CC(C)(C)CN.Cl.
What is the InChIKey of N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is PMKNLMBSUXJLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2S.ClH/c1-11(2,7-13)8-14(3)5-9-4-10(12)15-6-9;/h4,6H,5,7-8,13H2,1-3H3;1H.
What are the key properties of N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 327.72 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 119928808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).