hexan-2-yl(methyl)cyanamide

C8H16N2 — CID 130581220

IUPAChexan-2-yl(methyl)cyanamide
SMILESCCCCC(C)N(C)C#N
InChIInChI=1S/C8H16N2/c1-4-5-6-8(2)10(3)7-9/h8H,4-6H2,1-3H3
InChIKeyBKYKIOFRVSSLIM-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.98
Rot. Bonds4

About hexan-2-yl(methyl)cyanamide

hexan-2-yl(methyl)cyanamide (PubChem CID 130581220) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is hexan-2-yl(methyl)cyanamide.

Molecular Properties

Compound Namehexan-2-yl(methyl)cyanamide
PubChem CID130581220
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Namehexan-2-yl(methyl)cyanamide
SMILESCCCCC(C)N(C)C#N
InChIInChI=1S/C8H16N2/c1-4-5-6-8(2)10(3)7-9/h8H,4-6H2,1-3H3
InChIKeyBKYKIOFRVSSLIM-UHFFFAOYSA-N
XLogP1.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N-ethynyl-N-methylhexan-2-amine
CID 174450179
N-hexan-2-yl-N-methylthiohydroxylamine
CID 142548768
tributyl(methyl)phosphanium
CID 2760115
N-butan-2-yl-N-methylhexan-2-amine
CID 146247078
dibutyl-ethyl-methylphosphanium
CID 58444360
2-methylhexane;dihydrate
CID 155319003
tributyl(methyl)phosphanium iodide
CID 2760114
methyl(pentan-3-yl)cyanamide
CID 87839420
1-[1-hydroxypentyl(methyl)amino]pentan-1-ol
CID 87112081
N,N-dimethylmethanamine;3-methylheptane
CID 143169890
(2S)-N,N-dibutylhexan-2-amine
CID 124633708
2-[hexan-2-yl(methyl)amino]ethanol
CID 88539909

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl(methyl)cyanamide?
The IUPAC name of hexan-2-yl(methyl)cyanamide (CID 130581220) is hexan-2-yl(methyl)cyanamide.
What is the SMILES notation for hexan-2-yl(methyl)cyanamide?
The canonical SMILES for hexan-2-yl(methyl)cyanamide is CCCCC(C)N(C)C#N.
What is the InChIKey of hexan-2-yl(methyl)cyanamide?
The InChIKey is BKYKIOFRVSSLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-4-5-6-8(2)10(3)7-9/h8H,4-6H2,1-3H3.
What are the key properties of hexan-2-yl(methyl)cyanamide?
hexan-2-yl(methyl)cyanamide has a molecular weight of 140.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl(methyl)cyanamide is sourced from PubChem (CID 130581220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).