N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine

C13H18N2O3 — CID 60882941

IUPACN-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
SMILESC=C(C)COc1ccc(CNCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-14-8-11-5-6-13(18-9-10(2)3)12(7-11)15(16)17/h5-7,14H,2,4,8-9H2,1,3H3
InChIKeyOZPWWAMGFBPXRX-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.66
Rot. Bonds7

About N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine

N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine (PubChem CID 60882941) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
PubChem CID60882941
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
SMILESC=C(C)COc1ccc(CNCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-14-8-11-5-6-13(18-9-10(2)3)12(7-11)15(16)17/h5-7,14H,2,4,8-9H2,1,3H3
InChIKeyOZPWWAMGFBPXRX-UHFFFAOYSA-N
XLogP2.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine (CID 60882941) is N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine is C=C(C)COc1ccc(CNCC)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The InChIKey is OZPWWAMGFBPXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-14-8-11-5-6-13(18-9-10(2)3)12(7-11)15(16)17/h5-7,14H,2,4,8-9H2,1,3H3.
What are the key properties of N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine has a molecular weight of 250.30 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 60882941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).