ethyl 2-amino-5-(heptan-2-ylamino)benzoate

C16H26N2O2 — CID 63423299

IUPACethyl 2-amino-5-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1ccc(N)c(C(=O)OCC)c1
InChIInChI=1S/C16H26N2O2/c1-4-6-7-8-12(3)18-13-9-10-15(17)14(11-13)16(19)20-5-2/h9-12,18H,4-8,17H2,1-3H3
InChIKeyADHRVVKFUNKAMM-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.83
Rot. Bonds8

About ethyl 2-amino-5-(heptan-2-ylamino)benzoate

ethyl 2-amino-5-(heptan-2-ylamino)benzoate (PubChem CID 63423299) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 2-amino-5-(heptan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(heptan-2-ylamino)benzoate
PubChem CID63423299
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 2-amino-5-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1ccc(N)c(C(=O)OCC)c1
InChIInChI=1S/C16H26N2O2/c1-4-6-7-8-12(3)18-13-9-10-15(17)14(11-13)16(19)20-5-2/h9-12,18H,4-8,17H2,1-3H3
InChIKeyADHRVVKFUNKAMM-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(heptan-2-ylamino)benzoate?
The IUPAC name of ethyl 2-amino-5-(heptan-2-ylamino)benzoate (CID 63423299) is ethyl 2-amino-5-(heptan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(heptan-2-ylamino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(heptan-2-ylamino)benzoate is CCCCCC(C)Nc1ccc(N)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-amino-5-(heptan-2-ylamino)benzoate?
The InChIKey is ADHRVVKFUNKAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-6-7-8-12(3)18-13-9-10-15(17)14(11-13)16(19)20-5-2/h9-12,18H,4-8,17H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(heptan-2-ylamino)benzoate?
ethyl 2-amino-5-(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-5-(heptan-2-ylamino)benzoate is sourced from PubChem (CID 63423299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).