5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile

C17H26FN3 — CID 107936103

IUPAC5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile
SMILESCCC(CC)C(CNCc1ccc(F)c(C#N)c1)N(C)C
InChIInChI=1S/C17H26FN3/c1-5-14(6-2)17(21(3)4)12-20-11-13-7-8-16(18)15(9-13)10-19/h7-9,14,17,20H,5-6,11-12H2,1-4H3
InChIKeyHEIUFMPZNKXFOB-UHFFFAOYSA-N
MW291.41 g/mol
LogP3.15
Rot. Bonds8

About 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile

5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 107936103) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile
PubChem CID107936103
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile
SMILESCCC(CC)C(CNCc1ccc(F)c(C#N)c1)N(C)C
InChIInChI=1S/C17H26FN3/c1-5-14(6-2)17(21(3)4)12-20-11-13-7-8-16(18)15(9-13)10-19/h7-9,14,17,20H,5-6,11-12H2,1-4H3
InChIKeyHEIUFMPZNKXFOB-UHFFFAOYSA-N
XLogP3.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
CID 43105468
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine
CID 43100914
1-N-[(3-chloro-5-fluorophenyl)methyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 114452251
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
3-ethyl-1-N-[(4-methoxy-3-methylphenyl)methyl]-2-N,2-N-dimethylpentane-1,2-diamine
CID 43434722
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 107781579
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile (CID 107936103) is 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile is CCC(CC)C(CNCc1ccc(F)c(C#N)c1)N(C)C.
What is the InChIKey of 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is HEIUFMPZNKXFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c1-5-14(6-2)17(21(3)4)12-20-11-13-7-8-16(18)15(9-13)10-19/h7-9,14,17,20H,5-6,11-12H2,1-4H3.
What are the key properties of 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile?
5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 291.41 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107936103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).