4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid

C16H21BrClNO5 — CID 2923756

IUPAC4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
SMILESC=CCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H19BrClNO.C2H2O4/c1-3-6-17-7-4-5-8-18-14-12(15)9-11(2)10-13(14)16;3-1(4)2(5)6/h3,9-10,17H,1,4-8H2,2H3;(H,3,4)(H,5,6)
InChIKeyDKVSLEWCZLPDDW-UHFFFAOYSA-N
MW422.70 g/mol
LogP3.50
Rot. Bonds8

About 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid

4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid (PubChem CID 2923756) has the molecular formula C16H21BrClNO5 and a molecular weight of 422.70 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
PubChem CID2923756
Molecular FormulaC16H21BrClNO5
Molecular Weight422.70 g/mol
Exact Mass421.03
IUPAC Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
SMILESC=CCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H19BrClNO.C2H2O4/c1-3-6-17-7-4-5-8-18-14-12(15)9-11(2)10-13(14)16;3-1(4)2(5)6/h3,9-10,17H,1,4-8H2,2H3;(H,3,4)(H,5,6)
InChIKeyDKVSLEWCZLPDDW-UHFFFAOYSA-N
XLogP3.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 53.50
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

CID 2299629
CID 2299629
CID 2922233
CID 2922233
CID 2922560
CID 2922560
CID 2923184
CID 2923184
CID 2923424
CID 2923424
CID 2924000
CID 2924000
CID 2935175
CID 2935175
CID 2935336
CID 2935336
CID 2935582
CID 2935582
CID 2949207
CID 2949207
CID 2922992
CID 2922992
CID 2923176
CID 2923176

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid (CID 2923756) is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid is C=CCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The InChIKey is DKVSLEWCZLPDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO.C2H2O4/c1-3-6-17-7-4-5-8-18-14-12(15)9-11(2)10-13(14)16;3-1(4)2(5)6/h3,9-10,17H,1,4-8H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid has a molecular weight of 422.70 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2923756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).