(E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine

C9H11Cl2NS — CID 81429419

IUPAC(E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine
SMILESClC/C=C/CNCc1ccc(Cl)s1
InChIInChI=1S/C9H11Cl2NS/c10-5-1-2-6-12-7-8-3-4-9(11)13-8/h1-4,12H,5-7H2/b2-1+
InChIKeyDCTUDEWQSQYIOM-OWOJBTEDSA-N
MW236.17 g/mol
LogP3.29
Rot. Bonds5

About (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine

(E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine (PubChem CID 81429419) has the molecular formula C9H11Cl2NS and a molecular weight of 236.17 g/mol. Its IUPAC name is (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine
PubChem CID81429419
Molecular FormulaC9H11Cl2NS
Molecular Weight236.17 g/mol
Exact Mass235.00
IUPAC Name(E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine
SMILESClC/C=C/CNCc1ccc(Cl)s1
InChIInChI=1S/C9H11Cl2NS/c10-5-1-2-6-12-7-8-3-4-9(11)13-8/h1-4,12H,5-7H2/b2-1+
InChIKeyDCTUDEWQSQYIOM-OWOJBTEDSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
CID 2560646
((5-Chlorothiophen-2-yl)methyl)(ethyl)amine
CID 2450168
1-[(5-Chlorothiophen-2-yl)methyl]piperazine
CID 2455012
[(5-Chlorothiophen-2-yl)methyl](methyl)amine
CID 2564750
2-(5-Chloro-2-thienyl)pyrrolidine
CID 4305829
(5-Chlorothiophen-2-yl)methanamine hydrochloride
CID 42940951
2-(5-Chlorothiophen-2-yl)ethan-1-amine hydrochloride
CID 42943558
(1R)-1-(5-chlorothiophen-2-yl)ethan-1-amine hydrochloride
CID 68753513
((5-Chlorothiophen-2-yl)methyl)(2-methylpropyl)amine
CID 28566255
2-(3-Chlorothiophen-2-yl)pyrrolidine
CID 55271649
1-(5-Chlorothiophen-2-yl)ethan-1-amine hydrochloride
CID 77567437
(4-Chlorothiophen-2-yl)methanamine hydrochloride
CID 91659085

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine (CID 81429419) is (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine is ClC/C=C/CNCc1ccc(Cl)s1.
What is the InChIKey of (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine?
The InChIKey is DCTUDEWQSQYIOM-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H11Cl2NS/c10-5-1-2-6-12-7-8-3-4-9(11)13-8/h1-4,12H,5-7H2/b2-1+.
What are the key properties of (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine has a molecular weight of 236.17 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(5-chlorothiophen-2-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 81429419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).