4-(chloromethyl)aniline

C7H8ClN — CID 11320986

IUPAC4-(chloromethyl)aniline
SMILESNc1ccc(CCl)cc1
InChIInChI=1S/C7H8ClN/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,9H2
InChIKeyFOMVMXBARQUECW-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.01
Rot. Bonds1

About 4-(chloromethyl)aniline

4-(chloromethyl)aniline (PubChem CID 11320986) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 4-(chloromethyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)aniline
PubChem CID11320986
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name4-(chloromethyl)aniline
SMILESNc1ccc(CCl)cc1
InChIInChI=1S/C7H8ClN/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,9H2
InChIKeyFOMVMXBARQUECW-UHFFFAOYSA-N
XLogP2.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)aniline?
The IUPAC name of 4-(chloromethyl)aniline (CID 11320986) is 4-(chloromethyl)aniline.
What is the SMILES notation for 4-(chloromethyl)aniline?
The canonical SMILES for 4-(chloromethyl)aniline is Nc1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)aniline?
The InChIKey is FOMVMXBARQUECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,9H2.
What are the key properties of 4-(chloromethyl)aniline?
4-(chloromethyl)aniline has a molecular weight of 141.60 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)aniline is sourced from PubChem (CID 11320986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).