2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid

C17H26N2O8 — CID 2922888

IUPAC2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid
SMILESCc1ccc(OCCOCCNC(C)(C)C)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O4.C2H2O4/c1-12-5-6-14(13(11-12)17(18)19)21-10-9-20-8-7-16-15(2,3)4;3-1(4)2(5)6/h5-6,11,16H,7-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyBDCIEUHIFXSQIC-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.84
Rot. Bonds8

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

2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid (PubChem CID 2922888) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid.

Molecular Properties

Compound Name2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid
PubChem CID2922888
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Name2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid
SMILESCc1ccc(OCCOCCNC(C)(C)C)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O4.C2H2O4/c1-12-5-6-14(13(11-12)17(18)19)21-10-9-20-8-7-16-15(2,3)4;3-1(4)2(5)6/h5-6,11,16H,7-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyBDCIEUHIFXSQIC-UHFFFAOYSA-N
XLogP1.84
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Zami 1305
CID 51665
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
1-Methyl-4-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}piperazine
CID 2582700
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
The IUPAC name of 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid (CID 2922888) is 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid.
What is the SMILES notation for 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
The canonical SMILES for 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid is Cc1ccc(OCCOCCNC(C)(C)C)c([N+](=O)[O-])c1.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
The InChIKey is BDCIEUHIFXSQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4.C2H2O4/c1-12-5-6-14(13(11-12)17(18)19)21-10-9-20-8-7-16-15(2,3)4;3-1(4)2(5)6/h5-6,11,16H,7-10H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid has a molecular weight of 386.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid is sourced from PubChem (CID 2922888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).