3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile

C17H24FN3 — CID 65074572

IUPAC3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile
SMILESCCCN1CCCC(Nc2cc(C#N)cc(F)c2C)CC1
InChIInChI=1S/C17H24FN3/c1-3-7-21-8-4-5-15(6-9-21)20-17-11-14(12-19)10-16(18)13(17)2/h10-11,15,20H,3-9H2,1-2H3
InChIKeyREDFUGPWOQGUIO-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.68
Rot. Bonds4

About 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile

3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile (PubChem CID 65074572) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile
PubChem CID65074572
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile
SMILESCCCN1CCCC(Nc2cc(C#N)cc(F)c2C)CC1
InChIInChI=1S/C17H24FN3/c1-3-7-21-8-4-5-15(6-9-21)20-17-11-14(12-19)10-16(18)13(17)2/h10-11,15,20H,3-9H2,1-2H3
InChIKeyREDFUGPWOQGUIO-UHFFFAOYSA-N
XLogP3.68
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluoro-2-methylphenyl)-1-propylazepan-4-amine
CID 65073245
3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile
CID 65086872
N-(5-fluoro-2-methylphenyl)-1-propylazepan-4-amine
CID 65072389
3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile
CID 43728309
N-(3-fluoro-4-methylphenyl)-1-propylazepan-4-amine
CID 65072540
4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile
CID 78955340
3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
CID 103561424
N-(2,5-dichlorophenyl)-1-propylazepan-4-amine
CID 65072419
N-(3,5-dimethylphenyl)-1-propylazepan-4-amine
CID 65073149
5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 62493841
N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine
CID 65074070
N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine
CID 82761578

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile (CID 65074572) is 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile is CCCN1CCCC(Nc2cc(C#N)cc(F)c2C)CC1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile?
The InChIKey is REDFUGPWOQGUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-3-7-21-8-4-5-15(6-9-21)20-17-11-14(12-19)10-16(18)13(17)2/h10-11,15,20H,3-9H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile?
3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile has a molecular weight of 289.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile is sourced from PubChem (CID 65074572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).