2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine

C17H29BrN2S — CID 63494795

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine
SMILESCCNC1CCC(CC)CC1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C17H29BrN2S/c1-4-13-6-7-17(19-5-2)14(8-13)10-20(3)11-16-9-15(18)12-21-16/h9,12-14,17,19H,4-8,10-11H2,1-3H3
InChIKeyHQQRXINATKNROM-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.75
Rot. Bonds7

About 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine

2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine (PubChem CID 63494795) has the molecular formula C17H29BrN2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine
PubChem CID63494795
Molecular FormulaC17H29BrN2S
Molecular Weight373.40 g/mol
Exact Mass372.12
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine
SMILESCCNC1CCC(CC)CC1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C17H29BrN2S/c1-4-13-6-7-17(19-5-2)14(8-13)10-20(3)11-16-9-15(18)12-21-16/h9,12-14,17,19H,4-8,10-11H2,1-3H3
InChIKeyHQQRXINATKNROM-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine (CID 63494795) is 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine is CCNC1CCC(CC)CC1CN(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine?
The InChIKey is HQQRXINATKNROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2S/c1-4-13-6-7-17(19-5-2)14(8-13)10-20(3)11-16-9-15(18)12-21-16/h9,12-14,17,19H,4-8,10-11H2,1-3H3.
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine?
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine has a molecular weight of 373.40 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine is sourced from PubChem (CID 63494795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).