3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine

C16H26N2O2 — CID 102905303

IUPAC3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)16(13(3)4)11-17-10-9-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16-17H,9-11H2,1-4H3
InChIKeyZZDRIPOKLSQXLO-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.66
Rot. Bonds8

About 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine

3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine (PubChem CID 102905303) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
PubChem CID102905303
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)16(13(3)4)11-17-10-9-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16-17H,9-11H2,1-4H3
InChIKeyZZDRIPOKLSQXLO-UHFFFAOYSA-N
XLogP3.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
CID 114268580
N-(3-methylbutan-2-yl)-2-[2-(4-nitrophenyl)ethylamino]acetamide
CID 61489263
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
CID 64581270
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
N-[2-(4-nitrophenyl)ethyl]formamide
CID 64992334
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine?
The IUPAC name of 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine (CID 102905303) is 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine is CC(C)C(CNCCc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine?
The InChIKey is ZZDRIPOKLSQXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)16(13(3)4)11-17-10-9-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16-17H,9-11H2,1-4H3.
What are the key properties of 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine?
3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine has a molecular weight of 278.40 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102905303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).