5-chloro-N,N,2-trimethylaniline

C9H12ClN — CID 3272869

IUPAC5-chloro-N,N,2-trimethylaniline
SMILESCc1ccc(Cl)cc1N(C)C
InChIInChI=1S/C9H12ClN/c1-7-4-5-8(10)6-9(7)11(2)3/h4-6H,1-3H3
InChIKeyGBSMROGILKPOTQ-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.71
Rot. Bonds1

About 5-chloro-N,N,2-trimethylaniline

5-chloro-N,N,2-trimethylaniline (PubChem CID 3272869) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 5-chloro-N,N,2-trimethylaniline.

Molecular Properties

Compound Name5-chloro-N,N,2-trimethylaniline
PubChem CID3272869
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name5-chloro-N,N,2-trimethylaniline
SMILESCc1ccc(Cl)cc1N(C)C
InChIInChI=1S/C9H12ClN/c1-7-4-5-8(10)6-9(7)11(2)3/h4-6H,1-3H3
InChIKeyGBSMROGILKPOTQ-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 5-chloro-N,N,2-trimethylaniline?
The IUPAC name of 5-chloro-N,N,2-trimethylaniline (CID 3272869) is 5-chloro-N,N,2-trimethylaniline.
What is the SMILES notation for 5-chloro-N,N,2-trimethylaniline?
The canonical SMILES for 5-chloro-N,N,2-trimethylaniline is Cc1ccc(Cl)cc1N(C)C.
What is the InChIKey of 5-chloro-N,N,2-trimethylaniline?
The InChIKey is GBSMROGILKPOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-7-4-5-8(10)6-9(7)11(2)3/h4-6H,1-3H3.
What are the key properties of 5-chloro-N,N,2-trimethylaniline?
5-chloro-N,N,2-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 5-chloro-N,N,2-trimethylaniline is sourced from PubChem (CID 3272869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).