methyl 3-(2-propan-2-ylanilino)propanoate

C13H19NO2 — CID 43365367

IUPACmethyl 3-(2-propan-2-ylanilino)propanoate
SMILESCOC(=O)CCNc1ccccc1C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)11-6-4-5-7-12(11)14-9-8-13(15)16-3/h4-7,10,14H,8-9H2,1-3H3
InChIKeyOFPPAVSNYVWRMI-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.79
Rot. Bonds5

About methyl 3-(2-propan-2-ylanilino)propanoate

methyl 3-(2-propan-2-ylanilino)propanoate (PubChem CID 43365367) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 3-(2-propan-2-ylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-propan-2-ylanilino)propanoate
PubChem CID43365367
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 3-(2-propan-2-ylanilino)propanoate
SMILESCOC(=O)CCNc1ccccc1C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)11-6-4-5-7-12(11)14-9-8-13(15)16-3/h4-7,10,14H,8-9H2,1-3H3
InChIKeyOFPPAVSNYVWRMI-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-(2-propan-2-ylanilino)propanamide
CID 62325491
methyl 3-(2-methylanilino)propanoate
CID 12805940
N,N'-bis(2-propan-2-ylphenyl)ethane-1,2-diamine;hydrochloride
CID 158304754
N-butan-2-yl-3-(2-propan-2-ylanilino)propanamide
CID 109012982
2-(2-propan-2-ylanilino)ethanol
CID 28574084
N-(1-phenylethyl)-3-(2-propan-2-ylanilino)propanamide
CID 109020135
3-(2-propan-2-ylanilino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 109036788
methyl 3-[2-(aminomethyl)anilino]propanoate
CID 69214017
methyl 3-(2-ethenylanilino)propanoate
CID 174296547
N-(2-chloroethyl)-2-propan-2-ylaniline
CID 82112244
N-cycloheptyl-3-(2-propan-2-ylanilino)propanamide
CID 109031466
N-(3,4-dimethylphenyl)-3-(2-propan-2-ylanilino)propanamide
CID 109035429

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-propan-2-ylanilino)propanoate?
The IUPAC name of methyl 3-(2-propan-2-ylanilino)propanoate (CID 43365367) is methyl 3-(2-propan-2-ylanilino)propanoate.
What is the SMILES notation for methyl 3-(2-propan-2-ylanilino)propanoate?
The canonical SMILES for methyl 3-(2-propan-2-ylanilino)propanoate is COC(=O)CCNc1ccccc1C(C)C.
What is the InChIKey of methyl 3-(2-propan-2-ylanilino)propanoate?
The InChIKey is OFPPAVSNYVWRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)11-6-4-5-7-12(11)14-9-8-13(15)16-3/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of methyl 3-(2-propan-2-ylanilino)propanoate?
methyl 3-(2-propan-2-ylanilino)propanoate has a molecular weight of 221.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-propan-2-ylanilino)propanoate is sourced from PubChem (CID 43365367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).