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

C12H19BrN2S — CID 115118036

IUPAC2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine
SMILESCN(Cc1ccc(Br)s1)C1CCCCC1N
InChIInChI=1S/C12H19BrN2S/c1-15(8-9-6-7-12(13)16-9)11-5-3-2-4-10(11)14/h6-7,10-11H,2-5,8,14H2,1H3
InChIKeyXAPAPAAQNAXYSR-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.21
Rot. Bonds3

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

2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine (PubChem CID 115118036) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine
PubChem CID115118036
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine
SMILESCN(Cc1ccc(Br)s1)C1CCCCC1N
InChIInChI=1S/C12H19BrN2S/c1-15(8-9-6-7-12(13)16-9)11-5-3-2-4-10(11)14/h6-7,10-11H,2-5,8,14H2,1H3
InChIKeyXAPAPAAQNAXYSR-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
2-N-(furan-3-ylmethyl)-2-N-methylcyclohexane-1,2-diamine
CID 61422604
2-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylcyclohexan-1-amine
CID 61438820
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
2-N-methyl-2-N-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1,2-diamine
CID 102639798
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119923094
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-1-methylcyclopentane-1-carboxamide
CID 82763927
2-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylcyclopentan-1-amine
CID 61438774
2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine
CID 102841769
1-N-[(4-fluorophenyl)methyl]-1-N-methylcyclopentane-1,2-diamine
CID 61413397
2-N-ethyl-2-N-methylcyclododecane-1,2-diamine
CID 43263336
1-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119688940

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine (CID 115118036) is 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine is CN(Cc1ccc(Br)s1)C1CCCCC1N.
What is the InChIKey of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine?
The InChIKey is XAPAPAAQNAXYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-15(8-9-6-7-12(13)16-9)11-5-3-2-4-10(11)14/h6-7,10-11H,2-5,8,14H2,1H3.
What are the key properties of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine?
2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine has a molecular weight of 303.27 g/mol, XLogP of 3.21, 3 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]-2-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 115118036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).