2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine

C13H20N2O2 — CID 61219672

IUPAC2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCCC(C)CNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2/c1-3-11(2)10-14-9-8-12-4-6-13(7-5-12)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyAXWUIJQYABHLHU-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.77
Rot. Bonds7

About 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine

2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine (PubChem CID 61219672) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
PubChem CID61219672
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCCC(C)CNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2/c1-3-11(2)10-14-9-8-12-4-6-13(7-5-12)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyAXWUIJQYABHLHU-UHFFFAOYSA-N
XLogP2.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.77
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-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905303
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
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-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
CID 64581270
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The IUPAC name of 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine (CID 61219672) is 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The canonical SMILES for 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine is CCC(C)CNCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The InChIKey is AXWUIJQYABHLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-11(2)10-14-9-8-12-4-6-13(7-5-12)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine has a molecular weight of 236.31 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine is sourced from PubChem (CID 61219672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).