2-[(5-chlorothiophen-3-yl)methyl]aniline

C11H10ClNS — CID 12750563

IUPAC2-[(5-chlorothiophen-3-yl)methyl]aniline
SMILESNc1ccccc1Cc1csc(Cl)c1
InChIInChI=1S/C11H10ClNS/c12-11-6-8(7-14-11)5-9-3-1-2-4-10(9)13/h1-4,6-7H,5,13H2
InChIKeyCZTMROCJOWGSOQ-UHFFFAOYSA-N
MW223.73 g/mol
LogP3.57
Rot. Bonds2

About 2-[(5-chlorothiophen-3-yl)methyl]aniline

2-[(5-chlorothiophen-3-yl)methyl]aniline (PubChem CID 12750563) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(5-chlorothiophen-3-yl)methyl]aniline
PubChem CID12750563
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name2-[(5-chlorothiophen-3-yl)methyl]aniline
SMILESNc1ccccc1Cc1csc(Cl)c1
InChIInChI=1S/C11H10ClNS/c12-11-6-8(7-14-11)5-9-3-1-2-4-10(9)13/h1-4,6-7H,5,13H2
InChIKeyCZTMROCJOWGSOQ-UHFFFAOYSA-N
XLogP3.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
2-[(4-chlorophenyl)methyl]aniline
CID 18412139
3-amino-1-[(5-chlorothiophen-3-yl)methyl]pyridin-2-one
CID 165483394
2-[(2-aminophenyl)methyl]aniline;aniline
CID 158811697
2-[(4-ethylphenyl)methyl]aniline
CID 11572028
2-[(3-fluorophenyl)methyl]aniline
CID 105453525
2-[(2-fluorophenyl)methyl]aniline
CID 21497428
2-[(2-iodophenyl)methyl]aniline
CID 69343574
6-[(2-aminophenyl)methyl]benzene-1,2,4-triamine
CID 101277558
4-chloro-2-[(2-methylphenyl)methyl]aniline
CID 105490375
methanamine;2-[(4-phenylphenyl)methyl]aniline
CID 144956661
acetic acid;2-benzylaniline
CID 174872932

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-3-yl)methyl]aniline?
The IUPAC name of 2-[(5-chlorothiophen-3-yl)methyl]aniline (CID 12750563) is 2-[(5-chlorothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 2-[(5-chlorothiophen-3-yl)methyl]aniline?
The canonical SMILES for 2-[(5-chlorothiophen-3-yl)methyl]aniline is Nc1ccccc1Cc1csc(Cl)c1.
What is the InChIKey of 2-[(5-chlorothiophen-3-yl)methyl]aniline?
The InChIKey is CZTMROCJOWGSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c12-11-6-8(7-14-11)5-9-3-1-2-4-10(9)13/h1-4,6-7H,5,13H2.
What are the key properties of 2-[(5-chlorothiophen-3-yl)methyl]aniline?
2-[(5-chlorothiophen-3-yl)methyl]aniline has a molecular weight of 223.73 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 12750563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).