N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine

C15H24N2O3 — CID 61481455

IUPACN-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-5-16-11-12-6-7-14(13(10-12)17(18)19)20-9-8-15(2,3)4/h6-7,10,16H,5,8-9,11H2,1-4H3
InChIKeyMUDPIQGWNOZPQC-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.52
Rot. Bonds7

About N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine

N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine (PubChem CID 61481455) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
PubChem CID61481455
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-5-16-11-12-6-7-14(13(10-12)17(18)19)20-9-8-15(2,3)4/h6-7,10,16H,5,8-9,11H2,1-4H3
InChIKeyMUDPIQGWNOZPQC-UHFFFAOYSA-N
XLogP3.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine (CID 61481455) is N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine is CCNCc1ccc(OCCC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine?
The InChIKey is MUDPIQGWNOZPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-5-16-11-12-6-7-14(13(10-12)17(18)19)20-9-8-15(2,3)4/h6-7,10,16H,5,8-9,11H2,1-4H3.
What are the key properties of N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine?
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine has a molecular weight of 280.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 61481455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).