N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine

C16H18N2O3 — CID 43297287

IUPACN-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCOc1ccc(CNC(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O3/c1-12(14-5-7-15(8-6-14)18(19)20)17-11-13-3-9-16(21-2)10-4-13/h3-10,12,17H,11H2,1-2H3
InChIKeyDDUYBUDYAONRDI-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.45
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine

N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 43297287) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
PubChem CID43297287
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCOc1ccc(CNC(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O3/c1-12(14-5-7-15(8-6-14)18(19)20)17-11-13-3-9-16(21-2)10-4-13/h3-10,12,17H,11H2,1-2H3
InChIKeyDDUYBUDYAONRDI-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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

(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62995614
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406
1-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]hydrazine;hydrochloride
CID 67917651
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine (CID 43297287) is N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine is COc1ccc(CNC(C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is DDUYBUDYAONRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(14-5-7-15(8-6-14)18(19)20)17-11-13-3-9-16(21-2)10-4-13/h3-10,12,17H,11H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine?
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 286.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 43297287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).