N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid

C16H24BrNO5 — CID 2923176

IUPACN-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid
SMILESCCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO.C2H2O4/c1-3-4-8-16-9-5-10-17-14-7-6-12(2)11-13(14)15;3-1(4)2(5)6/h6-7,11,16H,3-5,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLWWPLGQADFFJJR-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.07
Rot. Bonds8

About N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid

N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid (PubChem CID 2923176) has the molecular formula C16H24BrNO5 and a molecular weight of 390.27 g/mol. Its IUPAC name is N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid
PubChem CID2923176
Molecular FormulaC16H24BrNO5
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC NameN-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid
SMILESCCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO.C2H2O4/c1-3-4-8-16-9-5-10-17-14-7-6-12(2)11-13(14)15;3-1(4)2(5)6/h6-7,11,16H,3-5,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLWWPLGQADFFJJR-UHFFFAOYSA-N
XLogP3.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.07
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-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid (CID 2923176) is N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid is CCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid?
The InChIKey is LWWPLGQADFFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO.C2H2O4/c1-3-4-8-16-9-5-10-17-14-7-6-12(2)11-13(14)15;3-1(4)2(5)6/h6-7,11,16H,3-5,8-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid?
N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid has a molecular weight of 390.27 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 2923176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).