3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile

C11H13FN2 — CID 107168016

IUPAC3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
SMILESCc1ccc(F)cc1CNCCC#N
InChIInChI=1S/C11H13FN2/c1-9-3-4-11(12)7-10(9)8-14-6-2-5-13/h3-4,7,14H,2,6,8H2,1H3
InChIKeyMYTWRUHJKPIZRN-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.14
Rot. Bonds4

About 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile

3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile (PubChem CID 107168016) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
PubChem CID107168016
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
SMILESCc1ccc(F)cc1CNCCC#N
InChIInChI=1S/C11H13FN2/c1-9-3-4-11(12)7-10(9)8-14-6-2-5-13/h3-4,7,14H,2,6,8H2,1H3
InChIKeyMYTWRUHJKPIZRN-UHFFFAOYSA-N
XLogP2.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
ethane;2-(5-fluoro-2-methylphenyl)acetonitrile
CID 177006757
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
CID 113356259
2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenol
CID 115968066
2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115968137
3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine
CID 105375279
4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile
CID 115231720
4-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 107696907
3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile
CID 146550966

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile (CID 107168016) is 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile is Cc1ccc(F)cc1CNCCC#N.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile?
The InChIKey is MYTWRUHJKPIZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-9-3-4-11(12)7-10(9)8-14-6-2-5-13/h3-4,7,14H,2,6,8H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile?
3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile has a molecular weight of 192.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 107168016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).