4-[(2,5-dichlorophenyl)methyl]aniline

C13H11Cl2N — CID 21272493

IUPAC4-[(2,5-dichlorophenyl)methyl]aniline
SMILESNc1ccc(Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C13H11Cl2N/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h1-6,8H,7,16H2
InChIKeyUSOXDKRRYBZBFJ-UHFFFAOYSA-N
MW252.14 g/mol
LogP4.17
Rot. Bonds2

About 4-[(2,5-dichlorophenyl)methyl]aniline

4-[(2,5-dichlorophenyl)methyl]aniline (PubChem CID 21272493) has the molecular formula C13H11Cl2N and a molecular weight of 252.14 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)methyl]aniline
PubChem CID21272493
Molecular FormulaC13H11Cl2N
Molecular Weight252.14 g/mol
Exact Mass251.03
IUPAC Name4-[(2,5-dichlorophenyl)methyl]aniline
SMILESNc1ccc(Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C13H11Cl2N/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h1-6,8H,7,16H2
InChIKeyUSOXDKRRYBZBFJ-UHFFFAOYSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dichlorophenyl)methyl]aniline
CID 116926043
4-[(2,5-dichlorophenyl)methyl]phenol
CID 21272497
(2,5-dichlorophenyl)methanamine;hydrochloride
CID 11356322
5-[(4-aminophenyl)methyl]benzene-1,2,4-triamine
CID 101277573
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
(2,5-dichlorophenyl)methanethiol
CID 21489083
azane;1,4-dichloro-2-(chloromethyl)benzene
CID 174958411
1,4-dichloro-2-(fluoromethyl)benzene
CID 175609206
3-[(2,5-dichlorophenyl)methyl]pyridine
CID 102311529
4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 19812010

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)methyl]aniline?
The IUPAC name of 4-[(2,5-dichlorophenyl)methyl]aniline (CID 21272493) is 4-[(2,5-dichlorophenyl)methyl]aniline.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)methyl]aniline?
The canonical SMILES for 4-[(2,5-dichlorophenyl)methyl]aniline is Nc1ccc(Cc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[(2,5-dichlorophenyl)methyl]aniline?
The InChIKey is USOXDKRRYBZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h1-6,8H,7,16H2.
What are the key properties of 4-[(2,5-dichlorophenyl)methyl]aniline?
4-[(2,5-dichlorophenyl)methyl]aniline has a molecular weight of 252.14 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)methyl]aniline is sourced from PubChem (CID 21272493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).