4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide

C16H18FN3O — CID 43458579

IUPAC4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
SMILESCN(Cc1ccccc1N)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C16H18FN3O/c1-20(10-13-4-2-3-5-15(13)18)9-12-7-6-11(16(19)21)8-14(12)17/h2-8H,9-10,18H2,1H3,(H2,19,21)
InChIKeyYZAGHKHBWSQSEQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.14
Rot. Bonds5

About 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide

4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide (PubChem CID 43458579) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
PubChem CID43458579
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
SMILESCN(Cc1ccccc1N)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C16H18FN3O/c1-20(10-13-4-2-3-5-15(13)18)9-12-7-6-11(16(19)21)8-14(12)17/h2-8H,9-10,18H2,1H3,(H2,19,21)
InChIKeyYZAGHKHBWSQSEQ-UHFFFAOYSA-N
XLogP2.14
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-aminophenyl)methyl-methylamino]-3-fluorobenzamide
CID 60869436
4-[[(2-aminophenyl)methyl-methylamino]methyl]benzamide
CID 43458582
3-amino-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 43375822
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-amino-4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzamide
CID 43376086
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
3-amino-4-[[methyl(pentyl)amino]methyl]benzamide
CID 43376020
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
3-amino-4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzamide
CID 43376075
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
CID 62021395
3-amino-4-[[2-ethoxyethyl(methyl)amino]methyl]benzamide
CID 81052658

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide?
The IUPAC name of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide (CID 43458579) is 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide is CN(Cc1ccccc1N)Cc1ccc(C(N)=O)cc1F.
What is the InChIKey of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide?
The InChIKey is YZAGHKHBWSQSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-20(10-13-4-2-3-5-15(13)18)9-12-7-6-11(16(19)21)8-14(12)17/h2-8H,9-10,18H2,1H3,(H2,19,21).
What are the key properties of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide?
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide has a molecular weight of 287.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide is sourced from PubChem (CID 43458579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).