methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate

C18H22N2O2 — CID 70366477

IUPACmethyl 4,4-bis(4-aminophenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)CC(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C18H22N2O2/c1-12(18(21)22-2)11-17(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,12,17H,11,19-20H2,1-2H3
InChIKeyRDCZJFIOSMNOEI-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.18
Rot. Bonds5

About methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate

methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate (PubChem CID 70366477) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4,4-bis(4-aminophenyl)-2-methylbutanoate
PubChem CID70366477
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 4,4-bis(4-aminophenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)CC(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C18H22N2O2/c1-12(18(21)22-2)11-17(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,12,17H,11,19-20H2,1-2H3
InChIKeyRDCZJFIOSMNOEI-UHFFFAOYSA-N
XLogP3.18
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate
CID 134852762
methyl 2-methyl-3-phenylpropanoate
CID 11105919
1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
CID 174920568
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
2-(4-aminophenyl)-4-methylpentan-3-one
CID 130817118
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
methyl 3-[1-(4-methoxyphenyl)ethylamino]-2-methylpropanoate
CID 66244071
methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate
CID 61458401
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate?
The IUPAC name of methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate (CID 70366477) is methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate.
What is the SMILES notation for methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate?
The canonical SMILES for methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate is COC(=O)C(C)CC(c1ccc(N)cc1)c1ccc(N)cc1.
What is the InChIKey of methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate?
The InChIKey is RDCZJFIOSMNOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12(18(21)22-2)11-17(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,12,17H,11,19-20H2,1-2H3.
What are the key properties of methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate?
methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate has a molecular weight of 298.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate is sourced from PubChem (CID 70366477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).