N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid

C15H22N2O7 — CID 2936120

IUPACN-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOc1ccc([N+](=O)[O-])c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O3.C2H2O4/c1-4-11(3)14-7-8-18-12-5-6-13(15(16)17)10(2)9-12;3-1(4)2(5)6/h5-6,9,11,14H,4,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCGMGBDYHLFGQRF-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.83
Rot. Bonds7

About N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid

N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid (PubChem CID 2936120) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
PubChem CID2936120
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC NameN-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOc1ccc([N+](=O)[O-])c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O3.C2H2O4/c1-4-11(3)14-7-8-18-12-5-6-13(15(16)17)10(2)9-12;3-1(4)2(5)6/h5-6,9,11,14H,4,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCGMGBDYHLFGQRF-UHFFFAOYSA-N
XLogP1.83
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 2182357
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
CID 122100137
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid
CID 77100508
(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8648080
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid (CID 2936120) is N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid is CCC(C)NCCOc1ccc([N+](=O)[O-])c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid?
The InChIKey is CGMGBDYHLFGQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.C2H2O4/c1-4-11(3)14-7-8-18-12-5-6-13(15(16)17)10(2)9-12;3-1(4)2(5)6/h5-6,9,11,14H,4,7-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid?
N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid has a molecular weight of 342.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2936120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).