2-chloro-N,N,4-trimethylaniline

C9H12ClN — CID 4099980

IUPAC2-chloro-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C9H12ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3
InChIKeyGPYYUDWDKLIISZ-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.71
Rot. Bonds1

About 2-chloro-N,N,4-trimethylaniline

2-chloro-N,N,4-trimethylaniline (PubChem CID 4099980) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 2-chloro-N,N,4-trimethylaniline.

Molecular Properties

Compound Name2-chloro-N,N,4-trimethylaniline
PubChem CID4099980
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name2-chloro-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C9H12ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3
InChIKeyGPYYUDWDKLIISZ-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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Related Compounds

2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline
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1-(2-chloro-4-methylphenyl)-1,3,3-trimethylurea
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N-acetyl-N-(2-chloro-4-methylphenyl)acetamide
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2-chloro-4-methyl-N,N-dipropylaniline
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N'-(2-chloro-4-methylphenyl)-N-ethyl-N,N'-dimethylethane-1,2-diamine
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1,2-dichloro-4-methylbenzene;zinc
CID 174694337
2-fluoro-N,N,5-trimethylaniline
CID 118521335
[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid
CID 57161016
N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline
CID 164602194
4-(1-aminocyclopropyl)-2-chloro-N,N-dimethylaniline
CID 84781395
1-[3-chloro-4-(dimethylamino)phenyl]cyclopropan-1-ol
CID 117302411
4-chloro-N,N,2-trimethylaniline;ethane
CID 143418789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N,4-trimethylaniline?
The IUPAC name of 2-chloro-N,N,4-trimethylaniline (CID 4099980) is 2-chloro-N,N,4-trimethylaniline.
What is the SMILES notation for 2-chloro-N,N,4-trimethylaniline?
The canonical SMILES for 2-chloro-N,N,4-trimethylaniline is Cc1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-N,N,4-trimethylaniline?
The InChIKey is GPYYUDWDKLIISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3.
What are the key properties of 2-chloro-N,N,4-trimethylaniline?
2-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 2-chloro-N,N,4-trimethylaniline is sourced from PubChem (CID 4099980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).