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

C17H26BrNO5 — CID 2923122

IUPAC4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
SMILESCCCCNCCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C15H24BrNO.C2H2O4/c1-3-4-9-17-10-5-6-11-18-15-8-7-13(2)12-14(15)16;3-1(4)2(5)6/h7-8,12,17H,3-6,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGZJGHOYDOBBFJO-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.46
Rot. Bonds9

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

4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid (PubChem CID 2923122) has the molecular formula C17H26BrNO5 and a molecular weight of 404.30 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
PubChem CID2923122
Molecular FormulaC17H26BrNO5
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
SMILESCCCCNCCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C15H24BrNO.C2H2O4/c1-3-4-9-17-10-5-6-11-18-15-8-7-13(2)12-14(15)16;3-1(4)2(5)6/h7-8,12,17H,3-6,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGZJGHOYDOBBFJO-UHFFFAOYSA-N
XLogP3.46
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.46
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

N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2976608
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid
CID 2923347
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid (CID 2923122) is 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid is CCCCNCCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid?
The InChIKey is GZJGHOYDOBBFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO.C2H2O4/c1-3-4-9-17-10-5-6-11-18-15-8-7-13(2)12-14(15)16;3-1(4)2(5)6/h7-8,12,17H,3-6,9-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid?
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid has a molecular weight of 404.30 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2923122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).