1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile

C13H18BrN3S — CID 117039540

IUPAC1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(Cc1cc(Br)cs1)C1CCC(N)(C#N)CC1
InChIInChI=1S/C13H18BrN3S/c1-17(7-12-6-10(14)8-18-12)11-2-4-13(16,9-15)5-3-11/h6,8,11H,2-5,7,16H2,1H3
InChIKeyVPJRNGORCLHJRR-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.11
Rot. Bonds3

About 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile

1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile (PubChem CID 117039540) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile
PubChem CID117039540
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(Cc1cc(Br)cs1)C1CCC(N)(C#N)CC1
InChIInChI=1S/C13H18BrN3S/c1-17(7-12-6-10(14)8-18-12)11-2-4-13(16,9-15)5-3-11/h6,8,11H,2-5,7,16H2,1H3
InChIKeyVPJRNGORCLHJRR-UHFFFAOYSA-N
XLogP3.11
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
CID 117039565
N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55218464
1-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylcyclopentan-1-amine
CID 65045314
1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
CID 65389916
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
CID 65089867
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine
CID 54984935
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclopentan-1-amine
CID 64513419
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylthian-4-amine
CID 54984936
N-[(4-bromothiophen-2-yl)methyl]-N-methylcyclopropanesulfonamide
CID 64552630
N-[(4-bromothiophen-2-yl)methyl]-1-cyclohexyl-N-methylmethanamine
CID 63458492
1-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N,4-dimethylcyclohexane-1-carboxamide
CID 115441733

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile (CID 117039540) is 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile is CN(Cc1cc(Br)cs1)C1CCC(N)(C#N)CC1.
What is the InChIKey of 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile?
The InChIKey is VPJRNGORCLHJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-17(7-12-6-10(14)8-18-12)11-2-4-13(16,9-15)5-3-11/h6,8,11H,2-5,7,16H2,1H3.
What are the key properties of 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile?
1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile has a molecular weight of 328.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 117039540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).