ethyl 2-amino-3-(heptan-2-ylamino)benzoate

C16H26N2O2 — CID 115545216

IUPACethyl 2-amino-3-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1cccc(C(=O)OCC)c1N
InChIInChI=1S/C16H26N2O2/c1-4-6-7-9-12(3)18-14-11-8-10-13(15(14)17)16(19)20-5-2/h8,10-12,18H,4-7,9,17H2,1-3H3
InChIKeyZWUWXVMKVBYCAO-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.83
Rot. Bonds8

About ethyl 2-amino-3-(heptan-2-ylamino)benzoate

ethyl 2-amino-3-(heptan-2-ylamino)benzoate (PubChem CID 115545216) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 2-amino-3-(heptan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(heptan-2-ylamino)benzoate
PubChem CID115545216
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 2-amino-3-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1cccc(C(=O)OCC)c1N
InChIInChI=1S/C16H26N2O2/c1-4-6-7-9-12(3)18-14-11-8-10-13(15(14)17)16(19)20-5-2/h8,10-12,18H,4-7,9,17H2,1-3H3
InChIKeyZWUWXVMKVBYCAO-UHFFFAOYSA-N
XLogP3.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.83
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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Related Compounds

methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
ethyl 2-amino-5-(heptan-2-ylamino)benzoate
CID 63423299
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
2-amino-3-[5-(diethylamino)pentan-2-ylamino]benzamide
CID 115544390
N,2-dimethyl-3-(nonan-2-ylamino)benzamide
CID 43734562
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
3-N-heptan-2-yl-2-methylbenzene-1,3-diamine
CID 63076426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(heptan-2-ylamino)benzoate?
The IUPAC name of ethyl 2-amino-3-(heptan-2-ylamino)benzoate (CID 115545216) is ethyl 2-amino-3-(heptan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(heptan-2-ylamino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(heptan-2-ylamino)benzoate is CCCCCC(C)Nc1cccc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 2-amino-3-(heptan-2-ylamino)benzoate?
The InChIKey is ZWUWXVMKVBYCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-6-7-9-12(3)18-14-11-8-10-13(15(14)17)16(19)20-5-2/h8,10-12,18H,4-7,9,17H2,1-3H3.
What are the key properties of ethyl 2-amino-3-(heptan-2-ylamino)benzoate?
ethyl 2-amino-3-(heptan-2-ylamino)benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(heptan-2-ylamino)benzoate is sourced from PubChem (CID 115545216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).