N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine

C13H18Br2N2S — CID 106599215

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
SMILESBrc1cc(CN(CC2CCCN2)C2CC2)sc1Br
InChIInChI=1S/C13H18Br2N2S/c14-12-6-11(18-13(12)15)8-17(10-3-4-10)7-9-2-1-5-16-9/h6,9-10,16H,1-5,7-8H2
InChIKeyULUBYCUIKLAKKV-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.99
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine

N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine (PubChem CID 106599215) has the molecular formula C13H18Br2N2S and a molecular weight of 394.18 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
PubChem CID106599215
Molecular FormulaC13H18Br2N2S
Molecular Weight394.18 g/mol
Exact Mass391.96
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
SMILESBrc1cc(CN(CC2CCCN2)C2CC2)sc1Br
InChIInChI=1S/C13H18Br2N2S/c14-12-6-11(18-13(12)15)8-17(10-3-4-10)7-9-2-1-5-16-9/h6,9-10,16H,1-5,7-8H2
InChIKeyULUBYCUIKLAKKV-UHFFFAOYSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106602748
N-[(5-ethylthiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106598928
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine;hydrochloride
CID 128964519
N-[(2-bromo-5-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106631534
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106264936
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106602849
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621823
N-[(4-bromo-3-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621759
2-bromo-4-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-6-methoxyphenol
CID 104973956
N-(furan-2-ylmethyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclopropanamine
CID 102819455
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599047
N-[(2,5-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 104973976

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine (CID 106599215) is N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine is Brc1cc(CN(CC2CCCN2)C2CC2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The InChIKey is ULUBYCUIKLAKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2S/c14-12-6-11(18-13(12)15)8-17(10-3-4-10)7-9-2-1-5-16-9/h6,9-10,16H,1-5,7-8H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine has a molecular weight of 394.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 106599215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).