2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine

C13H21BrN2S — CID 102841769

IUPAC2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine
SMILESCc1sc(CN(C)C2CCCC2CN)cc1Br
InChIInChI=1S/C13H21BrN2S/c1-9-12(14)6-11(17-9)8-16(2)13-5-3-4-10(13)7-15/h6,10,13H,3-5,7-8,15H2,1-2H3
InChIKeyKVXMNUHCQHVHSM-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.38
Rot. Bonds4

About 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine

2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine (PubChem CID 102841769) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine
PubChem CID102841769
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine
SMILESCc1sc(CN(C)C2CCCC2CN)cc1Br
InChIInChI=1S/C13H21BrN2S/c1-9-12(14)6-11(17-9)8-16(2)13-5-3-4-10(13)7-15/h6,10,13H,3-5,7-8,15H2,1-2H3
InChIKeyKVXMNUHCQHVHSM-UHFFFAOYSA-N
XLogP3.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine?
The IUPAC name of 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine (CID 102841769) is 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine.
What is the SMILES notation for 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine?
The canonical SMILES for 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine is Cc1sc(CN(C)C2CCCC2CN)cc1Br.
What is the InChIKey of 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine?
The InChIKey is KVXMNUHCQHVHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-9-12(14)6-11(17-9)8-16(2)13-5-3-4-10(13)7-15/h6,10,13H,3-5,7-8,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine?
2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine has a molecular weight of 317.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine is sourced from PubChem (CID 102841769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).