2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine

C17H15Cl2N3S — CID 59856964

IUPAC2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine
SMILESClc1ccc(CCNCc2ccc(-c3ccnc(Cl)n3)s2)cc1
InChIInChI=1S/C17H15Cl2N3S/c18-13-3-1-12(2-4-13)7-9-20-11-14-5-6-16(23-14)15-8-10-21-17(19)22-15/h1-6,8,10,20H,7,9,11H2
InChIKeyUZJCRVCDKASLRP-UHFFFAOYSA-N
MW364.30 g/mol
LogP4.84
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine

2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine (PubChem CID 59856964) has the molecular formula C17H15Cl2N3S and a molecular weight of 364.30 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine
PubChem CID59856964
Molecular FormulaC17H15Cl2N3S
Molecular Weight364.30 g/mol
Exact Mass363.04
IUPAC Name2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine
SMILESClc1ccc(CCNCc2ccc(-c3ccnc(Cl)n3)s2)cc1
InChIInChI=1S/C17H15Cl2N3S/c18-13-3-1-12(2-4-13)7-9-20-11-14-5-6-16(23-14)15-8-10-21-17(19)22-15/h1-6,8,10,20H,7,9,11H2
InChIKeyUZJCRVCDKASLRP-UHFFFAOYSA-N
XLogP4.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 118728629
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675333
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 20890227
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
2-phenyl-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 43222657
2-[[5-(4-chlorophenyl)thiophen-2-yl]methylamino]ethanol
CID 110879164
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 102830826
4-(5-bromothiophen-2-yl)-2-chloropyrimidine
CID 15141655
2-(4-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272306
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718091
2-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine;hydrochloride
CID 17206419
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine (CID 59856964) is 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine is Clc1ccc(CCNCc2ccc(-c3ccnc(Cl)n3)s2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is UZJCRVCDKASLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3S/c18-13-3-1-12(2-4-13)7-9-20-11-14-5-6-16(23-14)15-8-10-21-17(19)22-15/h1-6,8,10,20H,7,9,11H2.
What are the key properties of 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine?
2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 364.30 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 59856964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).