N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid

C17H23BrClNO5 — CID 2949207

IUPACN-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid
SMILESCc1cc(Cl)c(OCCCNC2CCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO.C2H2O4/c1-11-9-13(16)15(14(17)10-11)19-8-4-7-18-12-5-2-3-6-12;3-1(4)2(5)6/h9-10,12,18H,2-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyAPZQIINUCKMXNE-UHFFFAOYSA-N
MW436.73 g/mol
LogP3.87
Rot. Bonds6

About N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid

N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid (PubChem CID 2949207) has the molecular formula C17H23BrClNO5 and a molecular weight of 436.73 g/mol. Its IUPAC name is N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid
PubChem CID2949207
Molecular FormulaC17H23BrClNO5
Molecular Weight436.73 g/mol
Exact Mass435.04
IUPAC NameN-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid
SMILESCc1cc(Cl)c(OCCCNC2CCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO.C2H2O4/c1-11-9-13(16)15(14(17)10-11)19-8-4-7-18-12-5-2-3-6-12;3-1(4)2(5)6/h9-10,12,18H,2-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyAPZQIINUCKMXNE-UHFFFAOYSA-N
XLogP3.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 53.87
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-(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
CID 2933964
CID 2933964
N-[3-(2-allyl-6-chlorophenoxy)propyl]cyclopentanamine oxalate
CID 2949001
[4-(2-Bromo-6-chloro-4-methylphenoxy)butyl]tert-butylamine oxalate
CID 2922838
Cambridge id 7002686
CID 2296644

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid?
The IUPAC name of N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid (CID 2949207) is N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid.
What is the SMILES notation for N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid?
The canonical SMILES for N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid is Cc1cc(Cl)c(OCCCNC2CCCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid?
The InChIKey is APZQIINUCKMXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO.C2H2O4/c1-11-9-13(16)15(14(17)10-11)19-8-4-7-18-12-5-2-3-6-12;3-1(4)2(5)6/h9-10,12,18H,2-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid?
N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid has a molecular weight of 436.73 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]cyclopentanamine;oxalic acid is sourced from PubChem (CID 2949207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).