N-(2-chloroethyl)aniline

C8H10ClN — CID 13631

IUPACN-(2-chloroethyl)aniline
SMILESClCCNc1ccccc1
InChIInChI=1S/C8H10ClN/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyKTDILAZSFSAPMD-UHFFFAOYSA-N
MW155.63 g/mol
LogP2.34
Rot. Bonds3

About N-(2-chloroethyl)aniline

N-(2-chloroethyl)aniline (PubChem CID 13631) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is N-(2-chloroethyl)aniline.

Molecular Properties

Compound NameN-(2-chloroethyl)aniline
PubChem CID13631
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC NameN-(2-chloroethyl)aniline
SMILESClCCNc1ccccc1
InChIInChI=1S/C8H10ClN/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyKTDILAZSFSAPMD-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)aniline?
The IUPAC name of N-(2-chloroethyl)aniline (CID 13631) is N-(2-chloroethyl)aniline.
What is the SMILES notation for N-(2-chloroethyl)aniline?
The canonical SMILES for N-(2-chloroethyl)aniline is ClCCNc1ccccc1.
What is the InChIKey of N-(2-chloroethyl)aniline?
The InChIKey is KTDILAZSFSAPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of N-(2-chloroethyl)aniline?
N-(2-chloroethyl)aniline has a molecular weight of 155.63 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)aniline is sourced from PubChem (CID 13631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).