N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine

C15H24N2O3 — CID 62264999

IUPACN-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCCC(C)COc1cc(CNCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-4-6-12(3)11-20-15-9-13(10-16-5-2)7-8-14(15)17(18)19/h7-9,12,16H,4-6,10-11H2,1-3H3
InChIKeyDEAIRUIYJNDPGQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.52
Rot. Bonds9

About N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine

N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine (PubChem CID 62264999) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
PubChem CID62264999
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCCC(C)COc1cc(CNCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-4-6-12(3)11-20-15-9-13(10-16-5-2)7-8-14(15)17(18)19/h7-9,12,16H,4-6,10-11H2,1-3H3
InChIKeyDEAIRUIYJNDPGQ-UHFFFAOYSA-N
XLogP3.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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'}

Analyze N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine (CID 62264999) is N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine is CCCC(C)COc1cc(CNCC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine?
The InChIKey is DEAIRUIYJNDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-6-12(3)11-20-15-9-13(10-16-5-2)7-8-14(15)17(18)19/h7-9,12,16H,4-6,10-11H2,1-3H3.
What are the key properties of N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine?
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine has a molecular weight of 280.37 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 62264999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).