N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine

C15H24N2O4 — CID 103650115

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCOc1ccc(CNCCCOCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-12(2)11-21-8-4-7-16-10-13-5-6-15(20-3)14(9-13)17(18)19/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyWEYWKMRJQIKOOO-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.76
Rot. Bonds10

About N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine

N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 103650115) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID103650115
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCOc1ccc(CNCCCOCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-12(2)11-21-8-4-7-16-10-13-5-6-15(20-3)14(9-13)17(18)19/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyWEYWKMRJQIKOOO-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-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43233324
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (CID 103650115) is N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is COc1ccc(CNCCCOCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is WEYWKMRJQIKOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-12(2)11-21-8-4-7-16-10-13-5-6-15(20-3)14(9-13)17(18)19/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-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-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 103650115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).