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

C12H16N2O2 — CID 66043777

IUPAC2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine
SMILESC=C(CC)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2/c1-3-10(2)8-13-9-11-6-4-5-7-12(11)14(15)16/h4-7,13H,2-3,8-9H2,1H3
InChIKeyUGDJRZWQJIFEEQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.65
Rot. Bonds6

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

2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine (PubChem CID 66043777) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine
PubChem CID66043777
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine
SMILESC=C(CC)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2/c1-3-10(2)8-13-9-11-6-4-5-7-12(11)14(15)16/h4-7,13H,2-3,8-9H2,1H3
InChIKeyUGDJRZWQJIFEEQ-UHFFFAOYSA-N
XLogP2.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(2-bromophenyl)methyl]-2-methylidenebutan-1-amine
CID 66045694
2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
2-[(2-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099902
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62635543
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine (CID 66043777) is 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine is C=C(CC)CNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine?
The InChIKey is UGDJRZWQJIFEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-10(2)8-13-9-11-6-4-5-7-12(11)14(15)16/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine?
2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine has a molecular weight of 220.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 66043777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).