(4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide

C12H22N4 — CID 57249532

IUPAC(4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide
SMILESCCC(N)(CC)C(CC)(CC)N(C#N)C#N
InChIInChI=1S/C12H22N4/c1-5-11(15,6-2)12(7-3,8-4)16(9-13)10-14/h5-8,15H2,1-4H3
InChIKeyNHBRPHDCKZAOTM-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.33
Rot. Bonds6

About (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide

(4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide (PubChem CID 57249532) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide.

Molecular Properties

Compound Name(4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide
PubChem CID57249532
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name(4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide
SMILESCCC(N)(CC)C(CC)(CC)N(C#N)C#N
InChIInChI=1S/C12H22N4/c1-5-11(15,6-2)12(7-3,8-4)16(9-13)10-14/h5-8,15H2,1-4H3
InChIKeyNHBRPHDCKZAOTM-UHFFFAOYSA-N
XLogP2.33
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2,2-diaminobutanenitrile
CID 141036920
sodium;3,4-diethylhexane-3,4-diamine;hydride;iron
CID 175128450
2-methylbutan-2-amine;hydrate
CID 173000674
1,1-dibromopropan-1-amine
CID 130016828
3-cyanopentan-3-ylphosphanium
CID 173400189
3,4-diethyl-4-methylhexan-3-amine
CID 89098047
2-amino-2-ethyl-5-[ethyl(methyl)amino]pentanenitrile
CID 106802962
2-methylbutan-2-amine;hydrate;hydrobromide
CID 175153237
2-amino-2-ethyl-5-[methyl(4-methylpentan-2-yl)amino]pentanenitrile
CID 106803332
2-amino-2-ethyl-5-[methyl(pentan-2-yl)amino]pentanenitrile
CID 106803086
2-amino-2-(hydroxymethyl)butanenitrile
CID 122662800
2-amino-2-ethyl-5-[ethyl(2-methoxyethyl)amino]pentanenitrile
CID 106803273

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide?
The IUPAC name of (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide (CID 57249532) is (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide.
What is the SMILES notation for (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide?
The canonical SMILES for (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide is CCC(N)(CC)C(CC)(CC)N(C#N)C#N.
What is the InChIKey of (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide?
The InChIKey is NHBRPHDCKZAOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-5-11(15,6-2)12(7-3,8-4)16(9-13)10-14/h5-8,15H2,1-4H3.
What are the key properties of (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide?
(4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide has a molecular weight of 222.34 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,4-diethylhexan-3-yl)-cyanocyanamide is sourced from PubChem (CID 57249532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).