N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid

C21H26ClNO5 — CID 2935623

IUPACN-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid
SMILESCCc1cc(OCCCCNCc2ccccc2)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO.C2H2O4/c1-2-17-14-18(10-11-19(17)20)22-13-7-6-12-21-15-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-11,14,21H,2,6-7,12-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyZUCUMELBCBEGFL-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.01
Rot. Bonds9

About N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid

N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2935623) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid
PubChem CID2935623
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC NameN-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid
SMILESCCc1cc(OCCCCNCc2ccccc2)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO.C2H2O4/c1-2-17-14-18(10-11-19(17)20)22-13-7-6-12-21-15-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-11,14,21H,2,6-7,12-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyZUCUMELBCBEGFL-UHFFFAOYSA-N
XLogP4.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.01
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-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid (CID 2935623) is N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid is CCc1cc(OCCCCNCc2ccccc2)ccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is ZUCUMELBCBEGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO.C2H2O4/c1-2-17-14-18(10-11-19(17)20)22-13-7-6-12-21-15-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-11,14,21H,2,6-7,12-13,15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid?
N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 407.89 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chloro-3-ethylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2935623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).