2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline

C9H12ClN — CID 155292063

IUPAC2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])N(c1ccc(C)cc1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C9H12ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3/i2D3,3D3
InChIKeyGPYYUDWDKLIISZ-XERRXZQWSA-N
MW175.69 g/mol
LogP2.71
Rot. Bonds3

About 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline

2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline (PubChem CID 155292063) has the molecular formula C9H12ClN and a molecular weight of 175.69 g/mol. Its IUPAC name is 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline
PubChem CID155292063
Molecular FormulaC9H12ClN
Molecular Weight175.69 g/mol
Exact Mass175.10
IUPAC Name2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])N(c1ccc(C)cc1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C9H12ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3/i2D3,3D3
InChIKeyGPYYUDWDKLIISZ-XERRXZQWSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.69
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 4099980
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1,2-dichloro-4-methylbenzene;zinc
CID 174694337
[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid
CID 57161016
N'-(2-chloro-4-methylphenyl)-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 142350890
2-chloro-4-methylaniline
CID 12007
2,3-dichloro-6-methylnaphthalene
CID 21366530
2-chloro-1-fluoro-4-methylbenzene;ethane
CID 142940012
1,2-dichloro-4-methylbenzene;1,3-xylene
CID 158244707
N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline
CID 164602194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline?
The IUPAC name of 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline (CID 155292063) is 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline.
What is the SMILES notation for 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline?
The canonical SMILES for 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline is [2H]C([2H])([2H])N(c1ccc(C)cc1Cl)C([2H])([2H])[2H].
What is the InChIKey of 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline?
The InChIKey is GPYYUDWDKLIISZ-XERRXZQWSA-N. The full InChI is InChI=1S/C9H12ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3/i2D3,3D3.
What are the key properties of 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline?
2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline has a molecular weight of 175.69 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline is sourced from PubChem (CID 155292063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).