ethyl 2-amino-3-butylbenzoate;N-ethylethanamine

C17H30N2O2 — CID 174560042

IUPACethyl 2-amino-3-butylbenzoate;N-ethylethanamine
SMILESCCCCc1cccc(C(=O)OCC)c1N.CCNCC
InChIInChI=1S/C13H19NO2.C4H11N/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2;1-3-5-4-2/h6,8-9H,3-5,7,14H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyBOJCKOXWJKDFBD-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.40
Rot. Bonds7

About ethyl 2-amino-3-butylbenzoate;N-ethylethanamine

ethyl 2-amino-3-butylbenzoate;N-ethylethanamine (PubChem CID 174560042) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl 2-amino-3-butylbenzoate;N-ethylethanamine.

Molecular Properties

Compound Nameethyl 2-amino-3-butylbenzoate;N-ethylethanamine
PubChem CID174560042
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Nameethyl 2-amino-3-butylbenzoate;N-ethylethanamine
SMILESCCCCc1cccc(C(=O)OCC)c1N.CCNCC
InChIInChI=1S/C13H19NO2.C4H11N/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2;1-3-5-4-2/h6,8-9H,3-5,7,14H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyBOJCKOXWJKDFBD-UHFFFAOYSA-N
XLogP3.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.40
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

ethyl 2-amino-3-propylbenzoate
CID 60835647
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 2-amino-3-octoxybenzoate
CID 115547094
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
2-amino-3-decylbenzoic acid
CID 118902812
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
butyl 2-propylbenzoate
CID 20558593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-butylbenzoate;N-ethylethanamine?
The IUPAC name of ethyl 2-amino-3-butylbenzoate;N-ethylethanamine (CID 174560042) is ethyl 2-amino-3-butylbenzoate;N-ethylethanamine.
What is the SMILES notation for ethyl 2-amino-3-butylbenzoate;N-ethylethanamine?
The canonical SMILES for ethyl 2-amino-3-butylbenzoate;N-ethylethanamine is CCCCc1cccc(C(=O)OCC)c1N.CCNCC.
What is the InChIKey of ethyl 2-amino-3-butylbenzoate;N-ethylethanamine?
The InChIKey is BOJCKOXWJKDFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C4H11N/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2;1-3-5-4-2/h6,8-9H,3-5,7,14H2,1-2H3;5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-amino-3-butylbenzoate;N-ethylethanamine?
ethyl 2-amino-3-butylbenzoate;N-ethylethanamine has a molecular weight of 294.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-butylbenzoate;N-ethylethanamine is sourced from PubChem (CID 174560042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).