4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide

C16H24N2O2 — CID 64679884

IUPAC4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
SMILESCCc1ccccc1CNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C16H24N2O2/c1-2-13-5-3-4-6-14(13)11-18-15(19)16(12-17)7-9-20-10-8-16/h3-6H,2,7-12,17H2,1H3,(H,18,19)
InChIKeyUPCOQKCAWRRYBB-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.62
Rot. Bonds5

About 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide (PubChem CID 64679884) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
PubChem CID64679884
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
SMILESCCc1ccccc1CNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C16H24N2O2/c1-2-13-5-3-4-6-14(13)11-18-15(19)16(12-17)7-9-20-10-8-16/h3-6H,2,7-12,17H2,1H3,(H,18,19)
InChIKeyUPCOQKCAWRRYBB-UHFFFAOYSA-N
XLogP1.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide (CID 64679884) is 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide is CCc1ccccc1CNC(=O)C1(CN)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is UPCOQKCAWRRYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-13-5-3-4-6-14(13)11-18-15(19)16(12-17)7-9-20-10-8-16/h3-6H,2,7-12,17H2,1H3,(H,18,19).
What are the key properties of 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 64679884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).