N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid

C18H29NO5 — CID 2935414

IUPACN-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
SMILESCCC(C)NCCCCOc1cc(C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C16H27NO.C2H2O4/c1-5-15(4)17-10-6-7-11-18-16-12-13(2)8-9-14(16)3;3-1(4)2(5)6/h8-9,12,15,17H,5-7,10-11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeySCUNCKDSQUGMFS-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.01
Rot. Bonds8

About N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid

N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2935414) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
PubChem CID2935414
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC NameN-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
SMILESCCC(C)NCCCCOc1cc(C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C16H27NO.C2H2O4/c1-5-15(4)17-10-6-7-11-18-16-12-13(2)8-9-14(16)3;3-1(4)2(5)6/h8-9,12,15,17H,5-7,10-11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeySCUNCKDSQUGMFS-UHFFFAOYSA-N
XLogP3.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.01
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-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid
CID 2934388
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
CID 2181390
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
1,4-dimethyl-2-pentoxybenzene
CID 59184214
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
ethyl (2R)-5-(2,5-dimethylphenoxy)-2-ethylpentanoate
CID 101154521

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid (CID 2935414) is N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid is CCC(C)NCCCCOc1cc(C)ccc1C.O=C(O)C(=O)O.
What is the InChIKey of N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is SCUNCKDSQUGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO.C2H2O4/c1-5-15(4)17-10-6-7-11-18-16-12-13(2)8-9-14(16)3;3-1(4)2(5)6/h8-9,12,15,17H,5-7,10-11H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid?
N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 339.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2935414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).