N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid

C17H26N2O7 — CID 2935659

IUPACN-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid
SMILESCCC(C)NCCCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O3.C2H2O4/c1-4-13(3)16-9-5-6-10-20-15-8-7-12(2)11-14(15)17(18)19;3-1(4)2(5)6/h7-8,11,13,16H,4-6,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYMTWUPJABPLWPZ-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.61
Rot. Bonds9

About N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid

N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid (PubChem CID 2935659) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid
PubChem CID2935659
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC NameN-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid
SMILESCCC(C)NCCCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O3.C2H2O4/c1-4-13(3)16-9-5-6-10-20-15-8-7-12(2)11-14(15)17(18)19;3-1(4)2(5)6/h7-8,11,13,16H,4-6,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYMTWUPJABPLWPZ-UHFFFAOYSA-N
XLogP2.61
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.61
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

1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
N-[4-(4-methyl-2-nitrophenoxy)butyl]-2-propen-1-amine
CID 2296969
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-2-propen-1-amine
CID 2299665
4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
N-(tert-butyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2922283
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
Tert-butyl{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}amine oxalate
CID 2922888
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923154
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378
(3-Methoxypropyl)[2-(4-methyl-2-nitrophenoxy)ethyl]amine oxalate
CID 2923493
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2923634
(3-Methoxypropyl){2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}amine oxalate
CID 2924428

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid (CID 2935659) is N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid is CCC(C)NCCCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid?
The InChIKey is YMTWUPJABPLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3.C2H2O4/c1-4-13(3)16-9-5-6-10-20-15-8-7-12(2)11-14(15)17(18)19;3-1(4)2(5)6/h7-8,11,13,16H,4-6,9-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid?
N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid has a molecular weight of 370.40 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(4-methyl-2-nitrophenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2935659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).