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

C15H24N2O4 — CID 63058225

IUPACN-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCCOc1ccc(CNCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-12(2)10-16-11-13-5-6-15(14(9-13)17(18)19)21-8-4-7-20-3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyLAFJFKSAZUWWRD-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.76
Rot. Bonds10

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

N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63058225) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
PubChem CID63058225
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCCOc1ccc(CNCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-12(2)10-16-11-13-5-6-15(14(9-13)17(18)19)21-8-4-7-20-3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyLAFJFKSAZUWWRD-UHFFFAOYSA-N
XLogP2.76
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.76
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'}

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Related Compounds

N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056017
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
N-[[3-fluoro-4-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688715
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
CID 63056530
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine (CID 63058225) is N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine is COCCCOc1ccc(CNCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is LAFJFKSAZUWWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-12(2)10-16-11-13-5-6-15(14(9-13)17(18)19)21-8-4-7-20-3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 296.37 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63058225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).