N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine

C13H19BrClNS — CID 106007961

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine
SMILESClc1sc(CNCCCC2CCCC2)cc1Br
InChIInChI=1S/C13H19BrClNS/c14-12-8-11(17-13(12)15)9-16-7-3-6-10-4-1-2-5-10/h8,10,16H,1-7,9H2
InChIKeyIMMPPLUMCOPWFZ-UHFFFAOYSA-N
MW336.73 g/mol
LogP5.22
Rot. Bonds6

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine (PubChem CID 106007961) has the molecular formula C13H19BrClNS and a molecular weight of 336.73 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine
PubChem CID106007961
Molecular FormulaC13H19BrClNS
Molecular Weight336.73 g/mol
Exact Mass335.01
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine
SMILESClc1sc(CNCCCC2CCCC2)cc1Br
InChIInChI=1S/C13H19BrClNS/c14-12-8-11(17-13(12)15)9-16-7-3-6-10-4-1-2-5-10/h8,10,16H,1-7,9H2
InChIKeyIMMPPLUMCOPWFZ-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830641
1-(4-bromo-5-chlorothiophen-2-yl)-N-cyclopentyloxymethanamine
CID 102837218
3-cyclopentyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 106008268
2-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 102836063
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 102830924
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 102836218
tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
CID 107242889
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 102835162
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine (CID 106007961) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine is Clc1sc(CNCCCC2CCCC2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine?
The InChIKey is IMMPPLUMCOPWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNS/c14-12-8-11(17-13(12)15)9-16-7-3-6-10-4-1-2-5-10/h8,10,16H,1-7,9H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine has a molecular weight of 336.73 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine is sourced from PubChem (CID 106007961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).