3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid

C14H19BrClNO5 — CID 2922589

IUPAC3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
SMILESCC(C)NCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO.C2H2O4/c1-9(2)15-6-3-7-16-12-5-4-10(14)8-11(12)13;3-1(4)2(5)6/h4-5,8-9,15H,3,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySIOFOPFDSHAMPE-UHFFFAOYSA-N
MW396.67 g/mol
LogP3.03
Rot. Bonds6

About 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid

3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid (PubChem CID 2922589) has the molecular formula C14H19BrClNO5 and a molecular weight of 396.67 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
PubChem CID2922589
Molecular FormulaC14H19BrClNO5
Molecular Weight396.67 g/mol
Exact Mass395.01
IUPAC Name3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
SMILESCC(C)NCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO.C2H2O4/c1-9(2)15-6-3-7-16-12-5-4-10(14)8-11(12)13;3-1(4)2(5)6/h4-5,8-9,15H,3,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySIOFOPFDSHAMPE-UHFFFAOYSA-N
XLogP3.03
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 53.03
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

[4-(4-Chlorophenoxy)-2-butyn-1-yl]isopropylamine oxalate
CID 2961051
3-(2-bromo-4-chlorophenoxy)-N-(3-methoxypropyl)-1-propanamine
CID 2581608
[3-(4-Bromo-2-chlorophenoxy)propyl](2-methoxyethyl)amine oxalate
CID 2922897
N-{2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923127
[4-(4-Bromo-2-chlorophenoxy)butyl](3-methoxypropyl)amine oxalate
CID 2923184
[4-(3-Bromophenoxy)butyl]isopropylamine oxalate
CID 2923383
1-{2-[2-(2-Bromo-4-chlorophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923968
N-[3-(2-bromo-4-chlorophenoxy)propyl]-2-propen-1-amine oxalate
CID 2924165
2-{[3-(2-Bromo-4-chlorophenoxy)propyl]amino}ethanol ethanedioate (salt)
CID 2924434
1-[3-(2-Bromo-4-chlorophenoxy)propyl]-3-methylpiperidine oxalate
CID 2935294
N-benzyl-3-(2-bromo-4-chlorophenoxy)-1-propanamine oxalate
CID 2935528
[3-(2-Bromo-4-chlorophenoxy)propyl]dimethylamine oxalate
CID 2935903

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid (CID 2922589) is 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid is CC(C)NCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
The InChIKey is SIOFOPFDSHAMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO.C2H2O4/c1-9(2)15-6-3-7-16-12-5-4-10(14)8-11(12)13;3-1(4)2(5)6/h4-5,8-9,15H,3,6-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid has a molecular weight of 396.67 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2922589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).