1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine

C17H29BrN2S — CID 79590386

IUPAC1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCCCNC(c1cscc1Br)C1(N(C)C)CCC(C)CC1
InChIInChI=1S/C17H29BrN2S/c1-5-10-19-16(14-11-21-12-15(14)18)17(20(3)4)8-6-13(2)7-9-17/h11-13,16,19H,5-10H2,1-4H3
InChIKeyHXQZTOUWTJBCNG-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.06
Rot. Bonds6

About 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine

1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine (PubChem CID 79590386) has the molecular formula C17H29BrN2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine
PubChem CID79590386
Molecular FormulaC17H29BrN2S
Molecular Weight373.40 g/mol
Exact Mass372.12
IUPAC Name1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCCCNC(c1cscc1Br)C1(N(C)C)CCC(C)CC1
InChIInChI=1S/C17H29BrN2S/c1-5-10-19-16(14-11-21-12-15(14)18)17(20(3)4)8-6-13(2)7-9-17/h11-13,16,19H,5-10H2,1-4H3
InChIKeyHXQZTOUWTJBCNG-UHFFFAOYSA-N
XLogP5.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine with MolForge

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Related Compounds

N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine
CID 105166797
N,N,4-trimethyl-1-[propylamino(pyridin-3-yl)methyl]cyclohexan-1-amine
CID 79062325
N-[(4-bromothiophen-3-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105166760
N,N-dimethyl-1-[(4-methylcyclohexyl)-(propylamino)methyl]cyclopentan-1-amine
CID 79070623
1-[amino-(4-bromothiophen-3-yl)methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 79602152
N,N,4-trimethyl-1-[2-propoxy-1-(propylamino)ethyl]cyclohexan-1-amine
CID 79569527
N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
CID 105166720
N,N,4-trimethyl-1-[1-(propylamino)hex-4-ynyl]cyclohexan-1-amine
CID 104806557
N,N-dimethyl-1-[propylamino(thiophen-3-yl)methyl]cyclopentan-1-amine
CID 79069924
1-(4-bromothiophen-3-yl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79602867
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromothiophen-3-yl)ethyl]propan-1-amine
CID 105010796
1-(4-bromothiophen-3-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 105010609

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine (CID 79590386) is 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine is CCCNC(c1cscc1Br)C1(N(C)C)CCC(C)CC1.
What is the InChIKey of 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is HXQZTOUWTJBCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2S/c1-5-10-19-16(14-11-21-12-15(14)18)17(20(3)4)8-6-13(2)7-9-17/h11-13,16,19H,5-10H2,1-4H3.
What are the key properties of 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine?
1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 373.40 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-3-yl)-(propylamino)methyl]-N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 79590386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).