ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate

C16H26N2O2 — CID 82796257

IUPACethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC(C)C(CC)CC)c1
InChIInChI=1S/C16H26N2O2/c1-5-12(6-2)11(4)18-15-10-13(8-9-14(15)17)16(19)20-7-3/h8-12,18H,5-7,17H2,1-4H3
InChIKeyMHHUGWFCEWVPSM-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.68
Rot. Bonds7

About ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate

ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate (PubChem CID 82796257) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
PubChem CID82796257
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC(C)C(CC)CC)c1
InChIInChI=1S/C16H26N2O2/c1-5-12(6-2)11(4)18-15-10-13(8-9-14(15)17)16(19)20-7-3/h8-12,18H,5-7,17H2,1-4H3
InChIKeyMHHUGWFCEWVPSM-UHFFFAOYSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
CID 82785251
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 82776751
ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
CID 82795801
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
4-amino-N-methyl-3-(3-methylpentan-2-ylamino)benzamide
CID 63357348
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate (CID 82796257) is ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate is CCOC(=O)c1ccc(N)c(NC(C)C(CC)CC)c1.
What is the InChIKey of ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate?
The InChIKey is MHHUGWFCEWVPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-12(6-2)11(4)18-15-10-13(8-9-14(15)17)16(19)20-7-3/h8-12,18H,5-7,17H2,1-4H3.
What are the key properties of ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate?
ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate is sourced from PubChem (CID 82796257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).