N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid

C22H22ClNO5 — CID 2935834

IUPACN-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid
SMILESClc1ccc(OCCCNCc2ccccc2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H20ClNO.C2H2O4/c21-19-11-12-20(18-10-5-4-9-17(18)19)23-14-6-13-22-15-16-7-2-1-3-8-16;3-1(4)2(5)6/h1-5,7-12,22H,6,13-15H2;(H,3,4)(H,5,6)
InChIKeyAEQOFLZWZIXAPF-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.21
Rot. Bonds7

About N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid

N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid (PubChem CID 2935834) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid
PubChem CID2935834
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC NameN-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid
SMILESClc1ccc(OCCCNCc2ccccc2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H20ClNO.C2H2O4/c21-19-11-12-20(18-10-5-4-9-17(18)19)23-14-6-13-22-15-16-7-2-1-3-8-16;3-1(4)2(5)6/h1-5,7-12,22H,6,13-15H2;(H,3,4)(H,5,6)
InChIKeyAEQOFLZWZIXAPF-UHFFFAOYSA-N
XLogP4.21
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.21
H-Bond Donors ≤ 53
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-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid (CID 2935834) is N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid is Clc1ccc(OCCCNCc2ccccc2)c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid?
The InChIKey is AEQOFLZWZIXAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO.C2H2O4/c21-19-11-12-20(18-10-5-4-9-17(18)19)23-14-6-13-22-15-16-7-2-1-3-8-16;3-1(4)2(5)6/h1-5,7-12,22H,6,13-15H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid?
N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid has a molecular weight of 415.87 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2935834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).