2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine

C11H14N2O2 — CID 62504529

IUPAC2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
SMILESC=C(C)CNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O2/c1-9(2)7-12-8-10-4-3-5-11(6-10)13(14)15/h3-6,12H,1,7-8H2,2H3
InChIKeyHLSIFIFUVSOWLV-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.26
Rot. Bonds5

About 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine

2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine (PubChem CID 62504529) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
PubChem CID62504529
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
SMILESC=C(C)CNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O2/c1-9(2)7-12-8-10-4-3-5-11(6-10)13(14)15/h3-6,12H,1,7-8H2,2H3
InChIKeyHLSIFIFUVSOWLV-UHFFFAOYSA-N
XLogP2.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.26
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

2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine (CID 62504529) is 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine is C=C(C)CNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine?
The InChIKey is HLSIFIFUVSOWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(2)7-12-8-10-4-3-5-11(6-10)13(14)15/h3-6,12H,1,7-8H2,2H3.
What are the key properties of 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine?
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine has a molecular weight of 206.24 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 62504529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).