3-chloro-N,N,4-trimethylaniline

C9H12ClN — CID 12637287

IUPAC3-chloro-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1Cl
InChIInChI=1S/C9H12ClN/c1-7-4-5-8(11(2)3)6-9(7)10/h4-6H,1-3H3
InChIKeyFCIFMZDGGLUIHT-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.71
Rot. Bonds1

About 3-chloro-N,N,4-trimethylaniline

3-chloro-N,N,4-trimethylaniline (PubChem CID 12637287) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 3-chloro-N,N,4-trimethylaniline.

Molecular Properties

Compound Name3-chloro-N,N,4-trimethylaniline
PubChem CID12637287
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name3-chloro-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1Cl
InChIInChI=1S/C9H12ClN/c1-7-4-5-8(11(2)3)6-9(7)10/h4-6H,1-3H3
InChIKeyFCIFMZDGGLUIHT-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N,4-trimethylaniline?
The IUPAC name of 3-chloro-N,N,4-trimethylaniline (CID 12637287) is 3-chloro-N,N,4-trimethylaniline.
What is the SMILES notation for 3-chloro-N,N,4-trimethylaniline?
The canonical SMILES for 3-chloro-N,N,4-trimethylaniline is Cc1ccc(N(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N,N,4-trimethylaniline?
The InChIKey is FCIFMZDGGLUIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-7-4-5-8(11(2)3)6-9(7)10/h4-6H,1-3H3.
What are the key properties of 3-chloro-N,N,4-trimethylaniline?
3-chloro-N,N,4-trimethylaniline has a molecular weight of 169.65 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N,4-trimethylaniline is sourced from PubChem (CID 12637287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).