2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile

C17H24FN3 — CID 63673786

IUPAC2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile
SMILESCC1CCCC(CNc2ccc(F)cc2C#N)(N(C)C)C1
InChIInChI=1S/C17H24FN3/c1-13-5-4-8-17(10-13,21(2)3)12-20-16-7-6-15(18)9-14(16)11-19/h6-7,9,13,20H,4-5,8,10,12H2,1-3H3
InChIKeyXBXMERMLNYQOCN-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.62
Rot. Bonds4

About 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile

2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile (PubChem CID 63673786) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile
PubChem CID63673786
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile
SMILESCC1CCCC(CNc2ccc(F)cc2C#N)(N(C)C)C1
InChIInChI=1S/C17H24FN3/c1-13-5-4-8-17(10-13,21(2)3)12-20-16-7-6-15(18)9-14(16)11-19/h6-7,9,13,20H,4-5,8,10,12H2,1-3H3
InChIKeyXBXMERMLNYQOCN-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]pyridine-4-carbonitrile
CID 61210617
1-[[(2,4-difluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 61211353
1-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 61210973
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide
CID 133271563
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
CID 97120520
5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
CID 133400000
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methylbenzonitrile
CID 83110072
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-iodopyrimidin-2-amine
CID 104840347
2-(2-cyclopentyloxyethylamino)-5-fluorobenzonitrile
CID 63828077
2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
CID 81038557

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile (CID 63673786) is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile is CC1CCCC(CNc2ccc(F)cc2C#N)(N(C)C)C1.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile?
The InChIKey is XBXMERMLNYQOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-13-5-4-8-17(10-13,21(2)3)12-20-16-7-6-15(18)9-14(16)11-19/h6-7,9,13,20H,4-5,8,10,12H2,1-3H3.
What are the key properties of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile?
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile has a molecular weight of 289.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 63673786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).