N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine

C15H24N2O3 — CID 2296570

IUPACN-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
SMILESCc1ccc(OCCCCNC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-12-7-8-14(13(11-12)17(18)19)20-10-6-5-9-16-15(2,3)4/h7-8,11,16H,5-6,9-10H2,1-4H3
InChIKeyHIVMCFCGFUEEPX-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.45
Rot. Bonds7

About N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine

N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine (PubChem CID 2296570) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
PubChem CID2296570
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
SMILESCc1ccc(OCCCCNC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-12-7-8-14(13(11-12)17(18)19)20-10-6-5-9-16-15(2,3)4/h7-8,11,16H,5-6,9-10H2,1-4H3
InChIKeyHIVMCFCGFUEEPX-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.45
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-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
N-tert-butyl-5-(2-methoxy-4-methylphenoxy)pentan-1-amine
CID 62450478
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium
CID 2296968

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine (CID 2296570) is N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine is Cc1ccc(OCCCCNC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
The InChIKey is HIVMCFCGFUEEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-12-7-8-14(13(11-12)17(18)19)20-10-6-5-9-16-15(2,3)4/h7-8,11,16H,5-6,9-10H2,1-4H3.
What are the key properties of N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine is sourced from PubChem (CID 2296570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).