N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine

C16H18N2O3 — CID 63942526

IUPACN-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-12(2)17-11-13-6-5-7-14(10-13)21-16-9-4-3-8-15(16)18(19)20/h3-10,12,17H,11H2,1-2H3
InChIKeyAGEJZVDCIHINOM-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.89
Rot. Bonds6

About N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine

N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine (PubChem CID 63942526) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
PubChem CID63942526
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-12(2)17-11-13-6-5-7-14(10-13)21-16-9-4-3-8-15(16)18(19)20/h3-10,12,17H,11H2,1-2H3
InChIKeyAGEJZVDCIHINOM-UHFFFAOYSA-N
XLogP3.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.89
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

N-[[3-(2-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63942707
N-[[3-(2,3-difluorophenoxy)phenyl]methyl]propan-2-amine
CID 63943700
N-[[3-(3-ethylphenoxy)phenyl]methyl]propan-2-amine
CID 63943086
3-(2-nitrophenoxy)aniline
CID 12638058
N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine
CID 63942722
N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63941535
1-[3-(2,5-difluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63941746
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate
CID 70159665
N,N-dimethyl-3-[3-[(propan-2-ylamino)methyl]phenoxy]aniline
CID 63942132
N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17213643
N-[[3-(3,4-dichlorophenoxy)phenyl]methyl]propan-2-amine
CID 63944292

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine (CID 63942526) is N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine?
The InChIKey is AGEJZVDCIHINOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(2)17-11-13-6-5-7-14(10-13)21-16-9-4-3-8-15(16)18(19)20/h3-10,12,17H,11H2,1-2H3.
What are the key properties of N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine?
N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine has a molecular weight of 286.33 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63942526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).