N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine

C13H18N2O3 — CID 79347646

IUPACN-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine
SMILESCOCCNCC=Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-11-5-6-12(10-13(11)15(16)17)4-3-7-14-8-9-18-2/h3-6,10,14H,7-9H2,1-2H3
InChIKeyFZSFVXFPXLHQQK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.15
Rot. Bonds7

About N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine

N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine (PubChem CID 79347646) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine
PubChem CID79347646
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine
SMILESCOCCNCC=Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-11-5-6-12(10-13(11)15(16)17)4-3-7-14-8-9-18-2/h3-6,10,14H,7-9H2,1-2H3
InChIKeyFZSFVXFPXLHQQK-UHFFFAOYSA-N
XLogP2.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
N-(2-methoxyethyl)-3-(3-methoxyphenyl)prop-2-en-1-amine
CID 79340458
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
CID 43532195
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
1-methyl-2-nitro-4-(sulfonylmethyl)benzene
CID 156767498
N-(2-methoxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-amine
CID 79341174
N-(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79341177
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine (CID 79347646) is N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine is COCCNCC=Cc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine?
The InChIKey is FZSFVXFPXLHQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-11-5-6-12(10-13(11)15(16)17)4-3-7-14-8-9-18-2/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine?
N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine has a molecular weight of 250.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 79347646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).