4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid

C20H26BrNO5 — CID 2923347

IUPAC4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid
SMILESCCCCNCCCCOc1ccc2ccccc2c1Br.O=C(O)C(=O)O
InChIInChI=1S/C18H24BrNO.C2H2O4/c1-2-3-12-20-13-6-7-14-21-17-11-10-15-8-4-5-9-16(15)18(17)19;3-1(4)2(5)6/h4-5,8-11,20H,2-3,6-7,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyKPINKZLQDFNPIH-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.31
Rot. Bonds9

About 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid

4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid (PubChem CID 2923347) has the molecular formula C20H26BrNO5 and a molecular weight of 440.33 g/mol. Its IUPAC name is 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid
PubChem CID2923347
Molecular FormulaC20H26BrNO5
Molecular Weight440.33 g/mol
Exact Mass439.10
IUPAC Name4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid
SMILESCCCCNCCCCOc1ccc2ccccc2c1Br.O=C(O)C(=O)O
InChIInChI=1S/C18H24BrNO.C2H2O4/c1-2-3-12-20-13-6-7-14-21-17-11-10-15-8-4-5-9-16(15)18(17)19;3-1(4)2(5)6/h4-5,8-11,20H,2-3,6-7,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyKPINKZLQDFNPIH-UHFFFAOYSA-N
XLogP4.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.31
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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Related Compounds

1-bromo-2-nonoxynaphthalene
CID 63529773
N-butyl-4-naphthalen-1-yloxybutan-1-amine
CID 2249724
(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol
CID 27269374
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
2-(1-bromonaphthalen-2-yl)oxy-N-(butylcarbamoyl)acetamide
CID 9353794
N-[2-(1-bromonaphthalen-2-yl)oxyethyl]cyclopentanamine;oxalic acid
CID 2949268
1-bromo-2-(2-propoxyethoxy)naphthalene
CID 106452980
oxalic acid;N-[2-(2-phenylphenoxy)ethyl]butan-1-amine
CID 2923477
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butylbenzamide
CID 17149335
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152636

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid (CID 2923347) is 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid is CCCCNCCCCOc1ccc2ccccc2c1Br.O=C(O)C(=O)O.
What is the InChIKey of 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid?
The InChIKey is KPINKZLQDFNPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO.C2H2O4/c1-2-3-12-20-13-6-7-14-21-17-11-10-15-8-4-5-9-16(15)18(17)19;3-1(4)2(5)6/h4-5,8-11,20H,2-3,6-7,12-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid?
4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid has a molecular weight of 440.33 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2923347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).