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

C13H20N2O2 — CID 63062789

IUPAC3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
SMILESCC(C)C(C)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-10(2)11(3)14-9-8-12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyDZEOKPOWIINWFE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.77
Rot. Bonds6

About 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine

3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine (PubChem CID 63062789) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
PubChem CID63062789
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
SMILESCC(C)C(C)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-10(2)11(3)14-9-8-12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyDZEOKPOWIINWFE-UHFFFAOYSA-N
XLogP2.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81349422
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81356224
1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
CID 63063149
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
CID 63063145
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
(1R)-1-(3-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81352544
N-[2-(2-nitrophenyl)ethyl]-1-(4-pyridin-4-ylphenyl)ethanamine
CID 167788707
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine?
The IUPAC name of 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine (CID 63062789) is 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine?
The canonical SMILES for 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine is CC(C)C(C)NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine?
The InChIKey is DZEOKPOWIINWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)11(3)14-9-8-12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3.
What are the key properties of 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine?
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine has a molecular weight of 236.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine is sourced from PubChem (CID 63062789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).