2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol

C16H18N2O4 — CID 139637273

IUPAC2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESCOc1cc(CNC(C)c2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C16H18N2O4/c1-11(13-4-6-14(7-5-13)18(20)21)17-10-12-3-8-15(19)16(9-12)22-2/h3-9,11,17,19H,10H2,1-2H3
InChIKeyLAWQUXVBNWSRJR-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.16
Rot. Bonds6

About 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol

2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol (PubChem CID 139637273) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
PubChem CID139637273
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESCOc1cc(CNC(C)c2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C16H18N2O4/c1-11(13-4-6-14(7-5-13)18(20)21)17-10-12-3-8-15(19)16(9-12)22-2/h3-9,11,17,19H,10H2,1-2H3
InChIKeyLAWQUXVBNWSRJR-UHFFFAOYSA-N
XLogP3.16
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methoxy-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81348669
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 81353611
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
2-methoxy-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81364019
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
2-methoxy-4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 28624338
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
2-methoxy-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349097
2-methoxy-5-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 62048765
4-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-2-methoxyphenol
CID 107229768
ethane;2-methoxy-4-nitrophenol
CID 91188946

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol (CID 139637273) is 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol is COc1cc(CNC(C)c2ccc([N+](=O)[O-])cc2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol?
The InChIKey is LAWQUXVBNWSRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(13-4-6-14(7-5-13)18(20)21)17-10-12-3-8-15(19)16(9-12)22-2/h3-9,11,17,19H,10H2,1-2H3.
What are the key properties of 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol?
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol has a molecular weight of 302.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 139637273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).