N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine

C13H18N2O2 — CID 79347779

IUPACN-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCNCC=Cc1ccc(C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O2/c1-10(2)12-7-6-11(5-4-8-14-3)9-13(12)15(16)17/h4-7,9-10,14H,8H2,1-3H3
InChIKeyAIYNDPIAXVKYLA-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.95
Rot. Bonds5

About N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine

N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine (PubChem CID 79347779) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
PubChem CID79347779
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCNCC=Cc1ccc(C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O2/c1-10(2)12-7-6-11(5-4-8-14-3)9-13(12)15(16)17/h4-7,9-10,14H,8H2,1-3H3
InChIKeyAIYNDPIAXVKYLA-UHFFFAOYSA-N
XLogP2.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.95
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

3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79324034
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide
CID 76879188
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
CID 16797010
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol
CID 23851123
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
CID 16959669
N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine
CID 79347646

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine?
The IUPAC name of N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine (CID 79347779) is N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine.
What is the SMILES notation for N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine is CNCC=Cc1ccc(C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine?
The InChIKey is AIYNDPIAXVKYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(2)12-7-6-11(5-4-8-14-3)9-13(12)15(16)17/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine?
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine has a molecular weight of 234.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 79347779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).