N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine

C17H20N2O4 — CID 119126588

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
SMILESCOc1ccc(CNCCCOc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-22-17-9-8-14(12-16(17)19(20)21)13-18-10-5-11-23-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11,13H2,1H3
InChIKeyACHMIVBGNFMRDR-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.16
Rot. Bonds9

About N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine

N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine (PubChem CID 119126588) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
PubChem CID119126588
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
SMILESCOc1ccc(CNCCCOc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-22-17-9-8-14(12-16(17)19(20)21)13-18-10-5-11-23-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11,13H2,1H3
InChIKeyACHMIVBGNFMRDR-UHFFFAOYSA-N
XLogP3.16
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.16
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-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
CID 65021861
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
1-(4-methoxy-3-nitrophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 119124814
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine (CID 119126588) is N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine is COc1ccc(CNCCCOc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is ACHMIVBGNFMRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-17-9-8-14(12-16(17)19(20)21)13-18-10-5-11-23-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11,13H2,1H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine?
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 316.36 g/mol, XLogP of 3.16, 9 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-phenoxypropan-1-amine is sourced from PubChem (CID 119126588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).