N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid

C14H17BrClNO5 — CID 2924440

IUPACN-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C12H15BrClNO.C2H2O4/c1-3-4-15-5-6-16-12-10(13)7-9(2)8-11(12)14;3-1(4)2(5)6/h3,7-8,15H,1,4-6H2,2H3;(H,3,4)(H,5,6)
InChIKeyJQRNJVUTNHJZIV-UHFFFAOYSA-N
MW394.65 g/mol
LogP2.72
Rot. Bonds6

About N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid

N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid (PubChem CID 2924440) has the molecular formula C14H17BrClNO5 and a molecular weight of 394.65 g/mol. Its IUPAC name is N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
PubChem CID2924440
Molecular FormulaC14H17BrClNO5
Molecular Weight394.65 g/mol
Exact Mass393.00
IUPAC NameN-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C12H15BrClNO.C2H2O4/c1-3-4-15-5-6-16-12-10(13)7-9(2)8-11(12)14;3-1(4)2(5)6/h3,7-8,15H,1,4-6H2,2H3;(H,3,4)(H,5,6)
InChIKeyJQRNJVUTNHJZIV-UHFFFAOYSA-N
XLogP2.72
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 52.72
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-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
CID 2924197
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994493
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
CID 2924165
N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
CID 21286525
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
CID 2944706
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
2-(2-bromo-6-chloro-4-methylphenoxy)acetohydrazide
CID 54793109
4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
CID 2924016
N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine
CID 2994528
N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994527

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
The IUPAC name of N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid (CID 2924440) is N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
The canonical SMILES for N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid is C=CCNCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
The InChIKey is JQRNJVUTNHJZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO.C2H2O4/c1-3-4-15-5-6-16-12-10(13)7-9(2)8-11(12)14;3-1(4)2(5)6/h3,7-8,15H,1,4-6H2,2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid has a molecular weight of 394.65 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid is sourced from PubChem (CID 2924440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).