3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile

C18H17FN2 — CID 105409033

IUPAC3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile
SMILESCc1ccc(CNC2CC2)cc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C18H17FN2/c1-12-2-3-13(11-21-17-4-5-17)8-18(12)15-6-14(10-20)7-16(19)9-15/h2-3,6-9,17,21H,4-5,11H2,1H3
InChIKeyCYLDANNUYAKXGL-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.92
Rot. Bonds4

About 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile

3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile (PubChem CID 105409033) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile
PubChem CID105409033
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile
SMILESCc1ccc(CNC2CC2)cc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C18H17FN2/c1-12-2-3-13(11-21-17-4-5-17)8-18(12)15-6-14(10-20)7-16(19)9-15/h2-3,6-9,17,21H,4-5,11H2,1H3
InChIKeyCYLDANNUYAKXGL-UHFFFAOYSA-N
XLogP3.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3,5-difluorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66479615
N-[[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 115502482
N-[[3-(2,6-difluoro-3-methylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 82803405
N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine
CID 107476925
N-[[4-(4-fluoro-2-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481803
N-[(4-methyl-3-propan-2-ylphenyl)methyl]cyclopropanamine
CID 105408787
N-[[4-(3,4-dimethylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481812
N-[[4-(3,5-dichlorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 114879154
N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 115484355
N-[[4-(2-fluorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66480229
N-[[4-(2,4-difluoro-5-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 79735800
N-[[4-methyl-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]methyl]cyclopropanamine
CID 105410060

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile (CID 105409033) is 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile is Cc1ccc(CNC2CC2)cc1-c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile?
The InChIKey is CYLDANNUYAKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-12-2-3-13(11-21-17-4-5-17)8-18(12)15-6-14(10-20)7-16(19)9-15/h2-3,6-9,17,21H,4-5,11H2,1H3.
What are the key properties of 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile?
3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 105409033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).