N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine

C14H22N2O4 — CID 63058393

IUPACN-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCOc1ccc(CNCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-11(2)9-15-10-12-4-5-14(20-7-6-19-3)13(8-12)16(17)18/h4-5,8,11,15H,6-7,9-10H2,1-3H3
InChIKeyOQKPKYBMFAQDED-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.37
Rot. Bonds9

About N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine

N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63058393) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
PubChem CID63058393
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCOc1ccc(CNCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-11(2)9-15-10-12-4-5-14(20-7-6-19-3)13(8-12)16(17)18/h4-5,8,11,15H,6-7,9-10H2,1-3H3
InChIKeyOQKPKYBMFAQDED-UHFFFAOYSA-N
XLogP2.37
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine 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-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056017
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
CID 63056530
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine (CID 63058393) is N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine is COCCOc1ccc(CNCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OQKPKYBMFAQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-11(2)9-15-10-12-4-5-14(20-7-6-19-3)13(8-12)16(17)18/h4-5,8,11,15H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 282.34 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63058393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).