N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine

C11H16BrClN2S — CID 102830924

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESClc1sc(CNCCN2CCCC2)cc1Br
InChIInChI=1S/C11H16BrClN2S/c12-10-7-9(16-11(10)13)8-14-3-6-15-4-1-2-5-15/h7,14H,1-6,8H2
InChIKeyYAJQIPJFLYLFHA-UHFFFAOYSA-N
MW323.69 g/mol
LogP3.35
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 102830924) has the molecular formula C11H16BrClN2S and a molecular weight of 323.69 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID102830924
Molecular FormulaC11H16BrClN2S
Molecular Weight323.69 g/mol
Exact Mass321.99
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESClc1sc(CNCCN2CCCC2)cc1Br
InChIInChI=1S/C11H16BrClN2S/c12-10-7-9(16-11(10)13)8-14-3-6-15-4-1-2-5-15/h7,14H,1-6,8H2
InChIKeyYAJQIPJFLYLFHA-UHFFFAOYSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
N-[(2,5-dichlorothiophen-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 107961532
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106007961
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 102835162
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 102835909
N-[(3,5-dichlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 61037688
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-butylpiperidin-4-amine
CID 102834010
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-ethylcyclobutan-1-amine
CID 102837609

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine (CID 102830924) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine is Clc1sc(CNCCN2CCCC2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is YAJQIPJFLYLFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2S/c12-10-7-9(16-11(10)13)8-14-3-6-15-4-1-2-5-15/h7,14H,1-6,8H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 323.69 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 102830924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).