N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C30H46N2O4 — CID 157254360

IUPACN,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.CN(C)c1ccccc1.Cc1ccc(N(C(C)C)C(C)C)cc1
InChIInChI=1S/C13H21N.C8H11N.C5H8O2.C4H6O2/c1-10(2)14(11(3)4)13-8-6-12(5)7-9-13;1-9(2)8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3(2)4(5)6/h6-11H,1-5H3;3-7H,1-2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyAWSFXVKSUWEDDZ-UHFFFAOYSA-N
MW498.71 g/mol
LogP6.75
Rot. Bonds6

About N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 157254360) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound NameN,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID157254360
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC NameN,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.CN(C)c1ccccc1.Cc1ccc(N(C(C)C)C(C)C)cc1
InChIInChI=1S/C13H21N.C8H11N.C5H8O2.C4H6O2/c1-10(2)14(11(3)4)13-8-6-12(5)7-9-13;1-9(2)8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3(2)4(5)6/h6-11H,1-5H3;3-7H,1-2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyAWSFXVKSUWEDDZ-UHFFFAOYSA-N
XLogP6.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-methyl-N-[1-(2-methylprop-2-enoyloxy)propyl]anilino]propyl 2-methylprop-2-enoate
CID 67046061
lithium;2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);toluene
CID 70626538
2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene
CID 173323339
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
CID 173308124
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
1-N,1-N,4-N-trimethyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 18736513
[dimethylamino-(4-methylphenyl)methyl] 2-methylprop-2-enoate
CID 141366853

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 157254360) is N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.CN(C)c1ccccc1.Cc1ccc(N(C(C)C)C(C)C)cc1.
What is the InChIKey of N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is AWSFXVKSUWEDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C8H11N.C5H8O2.C4H6O2/c1-10(2)14(11(3)4)13-8-6-12(5)7-9-13;1-9(2)8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3(2)4(5)6/h6-11H,1-5H3;3-7H,1-2H3;1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 498.71 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylaniline;4-methyl-N,N-di(propan-2-yl)aniline;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 157254360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).