N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid

C16H24BrNO6 — CID 2922530

IUPACN-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO2.C2H2O4/c1-12-5-6-14(13(15)11-12)18-10-4-8-16-7-3-9-17-2;3-1(4)2(5)6/h5-6,11,16H,3-4,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPUOLWJXPTPMBKP-UHFFFAOYSA-N
MW406.27 g/mol
LogP2.31
Rot. Bonds9

About N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid

N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2922530) has the molecular formula C16H24BrNO6 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2922530
Molecular FormulaC16H24BrNO6
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC NameN-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO2.C2H2O4/c1-12-5-6-14(13(15)11-12)18-10-4-8-16-7-3-9-17-2;3-1(4)2(5)6/h5-6,11,16H,3-4,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPUOLWJXPTPMBKP-UHFFFAOYSA-N
XLogP2.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-{2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl}-3-methoxy-1-propanamine
CID 2297958
3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)-1-propanamine
CID 2298401
1-[4-(2-Bromo-4-methylphenoxy)butyl]-4-methylpiperidine oxalate
CID 2888508
N-{2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl}-2-propanamine oxalate
CID 2922674
1-[4-(2-Bromo-4-methylphenoxy)butyl]piperidine oxalate
CID 2922843
2-{[4-(4-Bromo-2-methylphenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2923218
N-[4-(4-bromo-2-methylphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923255
CID 2923418
CID 2923418
[4-(2-Bromo-6-chloro-4-methylphenoxy)butyl](3-methoxypropyl)amine oxalate
CID 2923424
N-{2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl}-2-propen-1-amine oxalate
CID 2924391
1-{2-[2-(2-Bromo-4-methylphenoxy)ethoxy]ethyl}pyrrolidine oxalate
CID 2924412
[4-(4-Bromo-2-methylphenoxy)butyl](2-methoxyethyl)amine oxalate
CID 2924472

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid (CID 2922530) is N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is PUOLWJXPTPMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2.C2H2O4/c1-12-5-6-14(13(15)11-12)18-10-4-8-16-7-3-9-17-2;3-1(4)2(5)6/h5-6,11,16H,3-4,7-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid?
N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 406.27 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2922530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).