4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile

C17H17FN4O2 — CID 133411413

IUPAC4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
SMILESCN(C)Cc1ccc(CNc2ccc(C#N)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O2/c1-21(2)11-14-5-3-13(7-15(14)18)10-20-16-6-4-12(9-19)8-17(16)22(23)24/h3-8,20H,10-11H2,1-2H3
InChIKeyCSZYKGJBFVEDRN-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.28
Rot. Bonds6

About 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile

4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile (PubChem CID 133411413) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
PubChem CID133411413
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
SMILESCN(C)Cc1ccc(CNc2ccc(C#N)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O2/c1-21(2)11-14-5-3-13(7-15(14)18)10-20-16-6-4-12(9-19)8-17(16)22(23)24/h3-8,20H,10-11H2,1-2H3
InChIKeyCSZYKGJBFVEDRN-UHFFFAOYSA-N
XLogP3.28
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
CID 133411353
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile (CID 133411413) is 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile is CN(C)Cc1ccc(CNc2ccc(C#N)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile?
The InChIKey is CSZYKGJBFVEDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-21(2)11-14-5-3-13(7-15(14)18)10-20-16-6-4-12(9-19)8-17(16)22(23)24/h3-8,20H,10-11H2,1-2H3.
What are the key properties of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile?
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile has a molecular weight of 328.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133411413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).