3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile

C14H22N4 — CID 54953458

IUPAC3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
SMILESCC(C)C(CN(C)C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C14H22N4/c1-10(2)14(9-18(3)4)17-13-6-5-11(8-15)7-12(13)16/h5-7,10,14,17H,9,16H2,1-4H3
InChIKeyVHFNDBZYJGFCSP-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.14
Rot. Bonds5

About 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile

3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile (PubChem CID 54953458) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
PubChem CID54953458
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
SMILESCC(C)C(CN(C)C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C14H22N4/c1-10(2)14(9-18(3)4)17-13-6-5-11(8-15)7-12(13)16/h5-7,10,14,17H,9,16H2,1-4H3
InChIKeyVHFNDBZYJGFCSP-UHFFFAOYSA-N
XLogP2.14
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623
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3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
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3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
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3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
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3-amino-4-(1-cyclohexylpropylamino)benzonitrile
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2-chloro-6-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]pyridine-4-carbonitrile
CID 83073128
3-amino-4-(octan-4-ylamino)benzonitrile
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CID 54958712

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile?
The IUPAC name of 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile (CID 54953458) is 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile?
The canonical SMILES for 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile is CC(C)C(CN(C)C)Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile?
The InChIKey is VHFNDBZYJGFCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-10(2)14(9-18(3)4)17-13-6-5-11(8-15)7-12(13)16/h5-7,10,14,17H,9,16H2,1-4H3.
What are the key properties of 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile?
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile has a molecular weight of 246.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile is sourced from PubChem (CID 54953458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).