4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile

C17H18FN3 — CID 60874759

IUPAC4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile
SMILESCC(C)N(Cc1cccc(N)c1)c1ccc(C#N)cc1F
InChIInChI=1S/C17H18FN3/c1-12(2)21(11-14-4-3-5-15(20)8-14)17-7-6-13(10-19)9-16(17)18/h3-9,12H,11,20H2,1-2H3
InChIKeyNACLLRYMDMECBH-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.69
Rot. Bonds4

About 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile

4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile (PubChem CID 60874759) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile
PubChem CID60874759
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile
SMILESCC(C)N(Cc1cccc(N)c1)c1ccc(C#N)cc1F
InChIInChI=1S/C17H18FN3/c1-12(2)21(11-14-4-3-5-15(20)8-14)17-7-6-13(10-19)9-16(17)18/h3-9,12H,11,20H2,1-2H3
InChIKeyNACLLRYMDMECBH-UHFFFAOYSA-N
XLogP3.69
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 61146675
5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile
CID 115490479
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
N-[(3-aminophenyl)methyl]-N-propan-2-ylpyridin-4-amine
CID 60876264
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate
CID 62498393
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950
N-[(3-aminophenyl)methyl]-4-ethyl-N-propan-2-yl-1,3-thiazol-2-amine
CID 62960824

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile (CID 60874759) is 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile is CC(C)N(Cc1cccc(N)c1)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile?
The InChIKey is NACLLRYMDMECBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-12(2)21(11-14-4-3-5-15(20)8-14)17-7-6-13(10-19)9-16(17)18/h3-9,12H,11,20H2,1-2H3.
What are the key properties of 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile?
4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile has a molecular weight of 283.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 60874759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).