N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine

C14H20N2O3 — CID 65460286

IUPACN-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-2-15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-3-5-11/h6-8,11,15H,2-5,9-10H2,1H3
InChIKeyIPEDWCTZTSSABE-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.88
Rot. Bonds7

About N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine

N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine (PubChem CID 65460286) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
PubChem CID65460286
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-2-15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-3-5-11/h6-8,11,15H,2-5,9-10H2,1H3
InChIKeyIPEDWCTZTSSABE-UHFFFAOYSA-N
XLogP2.88
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.88
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-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
CID 43324624
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine
CID 65457532

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine (CID 65460286) is N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine is CCNCc1ccc(OCC2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine?
The InChIKey is IPEDWCTZTSSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-3-5-11/h6-8,11,15H,2-5,9-10H2,1H3.
What are the key properties of N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine?
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine has a molecular weight of 264.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 65460286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).