N-ethylethanamine;methyl 4-methylbenzoate

C13H21NO2 — CID 18508179

IUPACN-ethylethanamine;methyl 4-methylbenzoate
SMILESCCNCC.COC(=O)c1ccc(C)cc1
InChIInChI=1S/C9H10O2.C4H11N/c1-7-3-5-8(6-4-7)9(10)11-2;1-3-5-4-2/h3-6H,1-2H3;5H,3-4H2,1-2H3
InChIKeyKHWMDNIWIZHOST-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.40
Rot. Bonds3

About N-ethylethanamine;methyl 4-methylbenzoate

N-ethylethanamine;methyl 4-methylbenzoate (PubChem CID 18508179) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-ethylethanamine;methyl 4-methylbenzoate.

Molecular Properties

Compound NameN-ethylethanamine;methyl 4-methylbenzoate
PubChem CID18508179
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-ethylethanamine;methyl 4-methylbenzoate
SMILESCCNCC.COC(=O)c1ccc(C)cc1
InChIInChI=1S/C9H10O2.C4H11N/c1-7-3-5-8(6-4-7)9(10)11-2;1-3-5-4-2/h3-6H,1-2H3;5H,3-4H2,1-2H3
InChIKeyKHWMDNIWIZHOST-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;methyl 4-methylbenzoate?
The IUPAC name of N-ethylethanamine;methyl 4-methylbenzoate (CID 18508179) is N-ethylethanamine;methyl 4-methylbenzoate.
What is the SMILES notation for N-ethylethanamine;methyl 4-methylbenzoate?
The canonical SMILES for N-ethylethanamine;methyl 4-methylbenzoate is CCNCC.COC(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethylethanamine;methyl 4-methylbenzoate?
The InChIKey is KHWMDNIWIZHOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C4H11N/c1-7-3-5-8(6-4-7)9(10)11-2;1-3-5-4-2/h3-6H,1-2H3;5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;methyl 4-methylbenzoate?
N-ethylethanamine;methyl 4-methylbenzoate has a molecular weight of 223.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;methyl 4-methylbenzoate is sourced from PubChem (CID 18508179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).