2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile

C18H17N3O3 — CID 9182523

IUPAC2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
SMILESC=CCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C18H17N3O3/c1-3-10-24-17-7-4-14(5-8-17)13-20(2)18-9-6-16(21(22)23)11-15(18)12-19/h3-9,11H,1,10,13H2,2H3
InChIKeySJDUANFSXABFIE-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.67
Rot. Bonds7

About 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile

2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile (PubChem CID 9182523) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
PubChem CID9182523
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
SMILESC=CCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C18H17N3O3/c1-3-10-24-17-7-4-14(5-8-17)13-20(2)18-9-6-16(21(22)23)11-15(18)12-19/h3-9,11H,1,10,13H2,2H3
InChIKeySJDUANFSXABFIE-UHFFFAOYSA-N
XLogP3.67
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde
CID 9182519
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
CID 9168252
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile (CID 9182523) is 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile is C=CCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile?
The InChIKey is SJDUANFSXABFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-3-10-24-17-7-4-14(5-8-17)13-20(2)18-9-6-16(21(22)23)11-15(18)12-19/h3-9,11H,1,10,13H2,2H3.
What are the key properties of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile?
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile has a molecular weight of 323.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 9182523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).