N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine

C15H24N2O4 — CID 103032712

IUPACN-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCCC(C)(C)OC
InChIInChI=1S/C15H24N2O4/c1-5-16-11-12-10-13(17(18)19)6-7-14(12)21-9-8-15(2,3)20-4/h6-7,10,16H,5,8-9,11H2,1-4H3
InChIKeyHUWDRCSOBNTSQS-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.90
Rot. Bonds9

About N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine

N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine (PubChem CID 103032712) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
PubChem CID103032712
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCCC(C)(C)OC
InChIInChI=1S/C15H24N2O4/c1-5-16-11-12-10-13(17(18)19)6-7-14(12)21-9-8-15(2,3)20-4/h6-7,10,16H,5,8-9,11H2,1-4H3
InChIKeyHUWDRCSOBNTSQS-UHFFFAOYSA-N
XLogP2.90
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63775464
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine (CID 103032712) is N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine is CCNCc1cc([N+](=O)[O-])ccc1OCCC(C)(C)OC.
What is the InChIKey of N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine?
The InChIKey is HUWDRCSOBNTSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-16-11-12-10-13(17(18)19)6-7-14(12)21-9-8-15(2,3)20-4/h6-7,10,16H,5,8-9,11H2,1-4H3.
What are the key properties of N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine?
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine has a molecular weight of 296.37 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 103032712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).