1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine

C17H29BrN2S — CID 79064069

IUPAC1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCCNC(Cc1sccc1Br)C1(N(C)C)CCCCCC1
InChIInChI=1S/C17H29BrN2S/c1-4-19-16(13-15-14(18)9-12-21-15)17(20(2)3)10-7-5-6-8-11-17/h9,12,16,19H,4-8,10-11,13H2,1-3H3
InChIKeyWWXMSEVALOMQBA-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.69
Rot. Bonds6

About 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine

1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine (PubChem CID 79064069) has the molecular formula C17H29BrN2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine
PubChem CID79064069
Molecular FormulaC17H29BrN2S
Molecular Weight373.40 g/mol
Exact Mass372.12
IUPAC Name1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCCNC(Cc1sccc1Br)C1(N(C)C)CCCCCC1
InChIInChI=1S/C17H29BrN2S/c1-4-19-16(13-15-14(18)9-12-21-15)17(20(2)3)10-7-5-6-8-11-17/h9,12,16,19H,4-8,10-11,13H2,1-3H3
InChIKeyWWXMSEVALOMQBA-UHFFFAOYSA-N
XLogP4.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine (CID 79064069) is 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine is CCNC(Cc1sccc1Br)C1(N(C)C)CCCCCC1.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine?
The InChIKey is WWXMSEVALOMQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2S/c1-4-19-16(13-15-14(18)9-12-21-15)17(20(2)3)10-7-5-6-8-11-17/h9,12,16,19H,4-8,10-11,13H2,1-3H3.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine?
1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine has a molecular weight of 373.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylcycloheptan-1-amine is sourced from PubChem (CID 79064069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).