ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene

C22H37N — CID 142152742

IUPACethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene
SMILESCC.CC.Cc1ccc(N(C)C)cc1.Cc1cccc(C)c1C
InChIInChI=1S/C9H13N.C9H12.2C2H6/c1-8-4-6-9(7-5-8)10(2)3;1-7-5-4-6-8(2)9(7)3;2*1-2/h4-7H,1-3H3;4-6H,1-3H3;2*1-2H3
InChIKeyJSEMFKCDILKJNK-UHFFFAOYSA-N
MW315.55 g/mol
LogP6.73
Rot. Bonds1

About ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene

ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene (PubChem CID 142152742) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene.

Molecular Properties

Compound Nameethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene
PubChem CID142152742
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Nameethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene
SMILESCC.CC.Cc1ccc(N(C)C)cc1.Cc1cccc(C)c1C
InChIInChI=1S/C9H13N.C9H12.2C2H6/c1-8-4-6-9(7-5-8)10(2)3;1-7-5-4-6-8(2)9(7)3;2*1-2/h4-7H,1-3H3;4-6H,1-3H3;2*1-2H3
InChIKeyJSEMFKCDILKJNK-UHFFFAOYSA-N
XLogP6.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethane;1,2,3-trimethylbenzene
CID 54068667
1-N,1-N,4-N-trimethyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 18736513
4-(2,3-dimethylphenoxy)-N,N-dimethylaniline
CID 59069197
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene
CID 159937549
ethane;1-methoxy-4-methylbenzene;N,N,4-trimethylaniline
CID 142497579
benzene;1,2,3-trimethylbenzene
CID 159605245
ethenol;N,N,4-trimethylaniline
CID 161109749
N-[1-(2-fluoro-3-methylphenyl)ethenyl]-N,4-dimethylaniline
CID 138653408
potassium;1,2,3-trimethylbenzene;chloride
CID 174813799
N-[4-(dimethylamino)phenyl]-N'-(2,3-dimethylphenyl)propanediamide
CID 108953884
CID 138691650
CID 138691650

Frequently Asked Questions

What is the IUPAC name of ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?
The IUPAC name of ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene (CID 142152742) is ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene.
What is the SMILES notation for ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?
The canonical SMILES for ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene is CC.CC.Cc1ccc(N(C)C)cc1.Cc1cccc(C)c1C.
What is the InChIKey of ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?
The InChIKey is JSEMFKCDILKJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C9H12.2C2H6/c1-8-4-6-9(7-5-8)10(2)3;1-7-5-4-6-8(2)9(7)3;2*1-2/h4-7H,1-3H3;4-6H,1-3H3;2*1-2H3.
What are the key properties of ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?
ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene has a molecular weight of 315.55 g/mol, XLogP of 6.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N,N,4-trimethylaniline;1,2,3-trimethylbenzene is sourced from PubChem (CID 142152742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).