ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate

C20H34N2O2 — CID 174438100

IUPACethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate
SMILESCCOC(=O)CCc1c(N)cccc1CCCN(C(C)C)C(C)C
InChIInChI=1S/C20H34N2O2/c1-6-24-20(23)13-12-18-17(9-7-11-19(18)21)10-8-14-22(15(2)3)16(4)5/h7,9,11,15-16H,6,8,10,12-14,21H2,1-5H3
InChIKeyPUTGUJBMGXBLIE-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.82
Rot. Bonds10

About ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate

ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate (PubChem CID 174438100) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate
PubChem CID174438100
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Nameethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate
SMILESCCOC(=O)CCc1c(N)cccc1CCCN(C(C)C)C(C)C
InChIInChI=1S/C20H34N2O2/c1-6-24-20(23)13-12-18-17(9-7-11-19(18)21)10-8-14-22(15(2)3)16(4)5/h7,9,11,15-16H,6,8,10,12-14,21H2,1-5H3
InChIKeyPUTGUJBMGXBLIE-UHFFFAOYSA-N
XLogP3.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-amino-6-propan-2-yloxyphenyl)propanoate
CID 174461340
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate
CID 143766066
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111691948
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
CID 159268955
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate (CID 174438100) is ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate is CCOC(=O)CCc1c(N)cccc1CCCN(C(C)C)C(C)C.
What is the InChIKey of ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate?
The InChIKey is PUTGUJBMGXBLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-6-24-20(23)13-12-18-17(9-7-11-19(18)21)10-8-14-22(15(2)3)16(4)5/h7,9,11,15-16H,6,8,10,12-14,21H2,1-5H3.
What are the key properties of ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate?
ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate has a molecular weight of 334.50 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate is sourced from PubChem (CID 174438100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).