N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

C25H34BrNO5 — CID 18986911

IUPACN-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Br)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H32BrNO.C2H2O4/c1-3-15-25(16-4-2)17-14-21-19-22(24)12-13-23(21)26-18-8-11-20-9-6-5-7-10-20;3-1(4)2(5)6/h5-7,9-10,12-13,19H,3-4,8,11,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKGPWXNZEKROXND-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.28
Rot. Bonds12

About N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 18986911) has the molecular formula C25H34BrNO5 and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
PubChem CID18986911
Molecular FormulaC25H34BrNO5
Molecular Weight508.45 g/mol
Exact Mass507.16
IUPAC NameN-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Br)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H32BrNO.C2H2O4/c1-3-15-25(16-4-2)17-14-21-19-22(24)12-13-23(21)26-18-8-11-20-9-6-5-7-10-20;3-1(4)2(5)6/h5-7,9-10,12-13,19H,3-4,8,11,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKGPWXNZEKROXND-UHFFFAOYSA-N
XLogP5.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.28
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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Related Compounds

1-[2-(4-Bromo-2-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2923008
3-[5-bromo-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid
CID 18986849
N-[2-[5-bromo-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986874
N-[2-[3,5-dibromo-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986895
oxalic acid;N-[2-[2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
CID 18986909
N-[2-[3-fluoro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986916
1-[4-(2-Bromo-4-methylphenoxy)butyl]-4-methylpiperidine oxalate
CID 2888508
1-[4-(2-Biphenylyloxy)butyl]piperidine oxalate
CID 2922794
1-[4-(2-Bromo-4-methylphenoxy)butyl]piperidine oxalate
CID 2922843
2-{[4-(4-Bromo-2-methylphenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2923218
N-[4-(4-bromo-2-methylphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923255
CID 2923418
CID 2923418

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 18986911) is N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1cc(Br)ccc1OCCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The InChIKey is KGPWXNZEKROXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO.C2H2O4/c1-3-15-25(16-4-2)17-14-21-19-22(24)12-13-23(21)26-18-8-11-20-9-6-5-7-10-20;3-1(4)2(5)6/h5-7,9-10,12-13,19H,3-4,8,11,14-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 508.45 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is sourced from PubChem (CID 18986911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).