N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine

C15H24N2O3 — CID 83152213

IUPACN-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCCCC(C)C
InChIInChI=1S/C15H24N2O3/c1-4-16-11-13-10-14(17(18)19)7-8-15(13)20-9-5-6-12(2)3/h7-8,10,12,16H,4-6,9,11H2,1-3H3
InChIKeyTYFDHMGOWYSIMA-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.52
Rot. Bonds9

About N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine

N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine (PubChem CID 83152213) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
PubChem CID83152213
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCCCC(C)C
InChIInChI=1S/C15H24N2O3/c1-4-16-11-13-10-14(17(18)19)7-8-15(13)20-9-5-6-12(2)3/h7-8,10,12,16H,4-6,9,11H2,1-3H3
InChIKeyTYFDHMGOWYSIMA-UHFFFAOYSA-N
XLogP3.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(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-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
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-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine (CID 83152213) is N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine is CCNCc1cc([N+](=O)[O-])ccc1OCCCC(C)C.
What is the InChIKey of N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine?
The InChIKey is TYFDHMGOWYSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-16-11-13-10-14(17(18)19)7-8-15(13)20-9-5-6-12(2)3/h7-8,10,12,16H,4-6,9,11H2,1-3H3.
What are the key properties of N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine?
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine has a molecular weight of 280.37 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 83152213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).