3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid

C14H17BrClNO5 — CID 2924165

IUPAC3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
SMILESC=CCNCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C12H15BrClNO.C2H2O4/c1-2-6-15-7-3-8-16-12-5-4-10(14)9-11(12)13;3-1(4)2(5)6/h2,4-5,9,15H,1,3,6-8H2;(H,3,4)(H,5,6)
InChIKeyKBZCNQKQUGTSTE-UHFFFAOYSA-N
MW394.65 g/mol
LogP2.80
Rot. Bonds7

About 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid

3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid (PubChem CID 2924165) has the molecular formula C14H17BrClNO5 and a molecular weight of 394.65 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
PubChem CID2924165
Molecular FormulaC14H17BrClNO5
Molecular Weight394.65 g/mol
Exact Mass393.00
IUPAC Name3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
SMILESC=CCNCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C12H15BrClNO.C2H2O4/c1-2-6-15-7-3-8-16-12-5-4-10(14)9-11(12)13;3-1(4)2(5)6/h2,4-5,9,15H,1,3,6-8H2;(H,3,4)(H,5,6)
InChIKeyKBZCNQKQUGTSTE-UHFFFAOYSA-N
XLogP2.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 52.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
CID 2924440
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
CID 2922806
2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
CID 63645272
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
CID 2936079
2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium
CID 2580880
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-en-1-amine
CID 62571019

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid (CID 2924165) is 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid is C=CCNCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid?
The InChIKey is KBZCNQKQUGTSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO.C2H2O4/c1-2-6-15-7-3-8-16-12-5-4-10(14)9-11(12)13;3-1(4)2(5)6/h2,4-5,9,15H,1,3,6-8H2;(H,3,4)(H,5,6).
What are the key properties of 3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid?
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid has a molecular weight of 394.65 g/mol, XLogP of 2.80, 7 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-prop-2-enylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2924165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).