4-chloro-N-propylaniline

C9H12ClN — CID 12512909

IUPAC4-chloro-N-propylaniline
SMILESCCCNc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,2,7H2,1H3
InChIKeyPKLDFALGUIOLDX-UHFFFAOYSA-N
MW169.66 g/mol
LogP3.16
Rot. Bonds3

About 4-chloro-N-propylaniline

4-chloro-N-propylaniline (PubChem CID 12512909) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 4-chloro-N-propylaniline.

Molecular Properties

Compound Name4-chloro-N-propylaniline
PubChem CID12512909
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name4-chloro-N-propylaniline
SMILESCCCNc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,2,7H2,1H3
InChIKeyPKLDFALGUIOLDX-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-propylaniline?
The IUPAC name of 4-chloro-N-propylaniline (CID 12512909) is 4-chloro-N-propylaniline.
What is the SMILES notation for 4-chloro-N-propylaniline?
The canonical SMILES for 4-chloro-N-propylaniline is CCCNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-propylaniline?
The InChIKey is PKLDFALGUIOLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,2,7H2,1H3.
What are the key properties of 4-chloro-N-propylaniline?
4-chloro-N-propylaniline has a molecular weight of 169.66 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-propylaniline is sourced from PubChem (CID 12512909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).