N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid

C21H33NO5 — CID 70696701

IUPACN-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCN(CCCC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO.C2H2O4/c1-3-5-14-20(15-6-4-2)16-18-21-17-10-13-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-13H,3-6,14-18H2,1-2H3;(H,3,4)(H,5,6)/b13-10+;
InChIKeyBUGANUQTSIOQSA-RSGUCCNWSA-N
MW379.50 g/mol
LogP3.77
Rot. Bonds12

About N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid

N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid (PubChem CID 70696701) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid
PubChem CID70696701
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC NameN-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCN(CCCC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO.C2H2O4/c1-3-5-14-20(15-6-4-2)16-18-21-17-10-13-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-13H,3-6,14-18H2,1-2H3;(H,3,4)(H,5,6)/b13-10+;
InChIKeyBUGANUQTSIOQSA-RSGUCCNWSA-N
XLogP3.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 14182217
heptyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 44346186
oxalic acid;pentyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 44346285
butyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 44346287
octyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 44346428
2-methylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 44346540
oxalic acid;propyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 44346586
ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 44346588
N-methyl-2-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]ethanamine;oxalic acid
CID 70682046
N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid
CID 70684164
N-methyl-3-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]propan-1-amine;oxalic acid
CID 70684166
N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid
CID 70688414

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid (CID 70696701) is N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid is CCCCN(CCCC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid?
The InChIKey is BUGANUQTSIOQSA-RSGUCCNWSA-N. The full InChI is InChI=1S/C19H31NO.C2H2O4/c1-3-5-14-20(15-6-4-2)16-18-21-17-10-13-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-13H,3-6,14-18H2,1-2H3;(H,3,4)(H,5,6)/b13-10+;.
What are the key properties of N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid?
N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid has a molecular weight of 379.50 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 70696701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).