4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid

C17H25BrClNO5 — CID 2922838

IUPAC4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid
SMILESCc1cc(Cl)c(OCCCCNC(C)(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrClNO.C2H2O4/c1-11-9-12(16)14(13(17)10-11)19-8-6-5-7-18-15(2,3)4;3-1(4)2(5)6/h9-10,18H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyKNWFVXBOVPXJTD-UHFFFAOYSA-N
MW438.75 g/mol
LogP4.11
Rot. Bonds6

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

4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid (PubChem CID 2922838) has the molecular formula C17H25BrClNO5 and a molecular weight of 438.75 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid
PubChem CID2922838
Molecular FormulaC17H25BrClNO5
Molecular Weight438.75 g/mol
Exact Mass437.06
IUPAC Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid
SMILESCc1cc(Cl)c(OCCCCNC(C)(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrClNO.C2H2O4/c1-11-9-12(16)14(13(17)10-11)19-8-6-5-7-18-15(2,3)4;3-1(4)2(5)6/h9-10,18H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyKNWFVXBOVPXJTD-UHFFFAOYSA-N
XLogP4.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 54.11
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-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)-1-butanamine
CID 2299629
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-4-methylpiperazine oxalate
CID 2922233
1-[3-(2-Bromo-6-chloro-4-methylphenoxy)propyl]piperidine oxalate
CID 2922560
[4-(4-Bromo-2-chlorophenoxy)butyl](3-methoxypropyl)amine oxalate
CID 2923184
[4-(2-Bromo-6-chloro-4-methylphenoxy)butyl](3-methoxypropyl)amine oxalate
CID 2923424
N-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923756
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-4-methylpiperidine oxalate
CID 2924000
[3-(2-Bromo-6-chloro-4-methylphenoxy)propyl]dimethylamine oxalate
CID 2935336
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-3-methylpiperidine oxalate
CID 2935582
N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine oxalate
CID 2949207
[4-(4-Bromo-2-chlorophenoxy)butyl]isopropylamine oxalate
CID 2922992
N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)-1-propanamine oxalate
CID 2933964

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid (CID 2922838) is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid is Cc1cc(Cl)c(OCCCCNC(C)(C)C)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid?
The InChIKey is KNWFVXBOVPXJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClNO.C2H2O4/c1-11-9-12(16)14(13(17)10-11)19-8-6-5-7-18-15(2,3)4;3-1(4)2(5)6/h9-10,18H,5-8H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid?
4-(2-bromo-6-chloro-4-methylphenoxy)-N-tert-butylbutan-1-amine;oxalic acid has a molecular weight of 438.75 g/mol, XLogP of 4.11, 6 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-tert-butylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2922838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).