N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine

C18H22N2O3 — CID 15059570

IUPACN-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine
SMILESCNC(C)CCc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N2O3/c1-14(19-2)6-7-15-8-10-18(11-9-15)23-13-16-4-3-5-17(12-16)20(21)22/h3-5,8-12,14,19H,6-7,13H2,1-2H3
InChIKeyGUEMUPUAYHNBIP-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.71
Rot. Bonds8

About N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine

N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine (PubChem CID 15059570) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine
PubChem CID15059570
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine
SMILESCNC(C)CCc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N2O3/c1-14(19-2)6-7-15-8-10-18(11-9-15)23-13-16-4-3-5-17(12-16)20(21)22/h3-5,8-12,14,19H,6-7,13H2,1-2H3
InChIKeyGUEMUPUAYHNBIP-UHFFFAOYSA-N
XLogP3.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
4-[3-[(4-chlorophenyl)methoxy]phenyl]-N-methylbutan-2-amine
CID 82184802
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine?
The IUPAC name of N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine (CID 15059570) is N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine is CNC(C)CCc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine?
The InChIKey is GUEMUPUAYHNBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14(19-2)6-7-15-8-10-18(11-9-15)23-13-16-4-3-5-17(12-16)20(21)22/h3-5,8-12,14,19H,6-7,13H2,1-2H3.
What are the key properties of N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine?
N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine has a molecular weight of 314.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 15059570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).