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

C21H35NO5 — CID 70684164

IUPACN-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid
SMILESCCCCN(CCCC)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO.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/h7-9,11-12H,3-6,10,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHKORVIPCMMZOSU-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.69
Rot. Bonds13

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

N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid (PubChem CID 70684164) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid
PubChem CID70684164
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC NameN-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid
SMILESCCCCN(CCCC)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO.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/h7-9,11-12H,3-6,10,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHKORVIPCMMZOSU-UHFFFAOYSA-N
XLogP3.69
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid (CID 70684164) is N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid is CCCCN(CCCC)CCOCCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid?
The InChIKey is HKORVIPCMMZOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO.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/h7-9,11-12H,3-6,10,13-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid?
N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid has a molecular weight of 381.51 g/mol, XLogP of 3.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 70684164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).