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

C15H24N2O4 — CID 115600167

IUPAC4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
SMILESCOCCOCCCCNCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-13-5-6-14(11-15(13)17(18)19)12-16-7-3-4-8-21-10-9-20-2/h5-6,11,16H,3-4,7-10,12H2,1-2H3
InChIKeyJXRKYKJUUNXMAR-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.44
Rot. Bonds11

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

4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine (PubChem CID 115600167) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
PubChem CID115600167
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
SMILESCOCCOCCCCNCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-13-5-6-14(11-15(13)17(18)19)12-16-7-3-4-8-21-10-9-20-2/h5-6,11,16H,3-4,7-10,12H2,1-2H3
InChIKeyJXRKYKJUUNXMAR-UHFFFAOYSA-N
XLogP2.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.44
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

3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115660085
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine (CID 115600167) is 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine is COCCOCCCCNCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine?
The InChIKey is JXRKYKJUUNXMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-13-5-6-14(11-15(13)17(18)19)12-16-7-3-4-8-21-10-9-20-2/h5-6,11,16H,3-4,7-10,12H2,1-2H3.
What are the key properties of 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine?
4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine has a molecular weight of 296.37 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 115600167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).