ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate

C19H32N2O2 — CID 66822735

IUPACethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate
SMILESCCOC(=O)C(C)(C)CCCCCNc1cc(C)c(C)cc1N
InChIInChI=1S/C19H32N2O2/c1-6-23-18(22)19(4,5)10-8-7-9-11-21-17-13-15(3)14(2)12-16(17)20/h12-13,21H,6-11,20H2,1-5H3
InChIKeyWSNAMJPBUKDFRR-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.45
Rot. Bonds9

About ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate

ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate (PubChem CID 66822735) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate
PubChem CID66822735
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Nameethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate
SMILESCCOC(=O)C(C)(C)CCCCCNc1cc(C)c(C)cc1N
InChIInChI=1S/C19H32N2O2/c1-6-23-18(22)19(4,5)10-8-7-9-11-21-17-13-15(3)14(2)12-16(17)20/h12-13,21H,6-11,20H2,1-5H3
InChIKeyWSNAMJPBUKDFRR-UHFFFAOYSA-N
XLogP4.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate?
The IUPAC name of ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate (CID 66822735) is ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate.
What is the SMILES notation for ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate?
The canonical SMILES for ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate is CCOC(=O)C(C)(C)CCCCCNc1cc(C)c(C)cc1N.
What is the InChIKey of ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate?
The InChIKey is WSNAMJPBUKDFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-6-23-18(22)19(4,5)10-8-7-9-11-21-17-13-15(3)14(2)12-16(17)20/h12-13,21H,6-11,20H2,1-5H3.
What are the key properties of ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate?
ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate has a molecular weight of 320.48 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-amino-4,5-dimethylanilino)-2,2-dimethylheptanoate is sourced from PubChem (CID 66822735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).