2-(hexylamino)acetonitrile;hydrochloride

C8H17ClN2 — CID 22259892

IUPAC2-(hexylamino)acetonitrile;hydrochloride
SMILESCCCCCCNCC#N.Cl
InChIInChI=1S/C8H16N2.ClH/c1-2-3-4-5-7-10-8-6-9;/h10H,2-5,7-8H2,1H3;1H
InChIKeyPTVUICLSEKTCLV-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.10
Rot. Bonds6

About 2-(hexylamino)acetonitrile;hydrochloride

2-(hexylamino)acetonitrile;hydrochloride (PubChem CID 22259892) has the molecular formula C8H17ClN2 and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-(hexylamino)acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(hexylamino)acetonitrile;hydrochloride
PubChem CID22259892
Molecular FormulaC8H17ClN2
Molecular Weight176.69 g/mol
Exact Mass176.11
IUPAC Name2-(hexylamino)acetonitrile;hydrochloride
SMILESCCCCCCNCC#N.Cl
InChIInChI=1S/C8H16N2.ClH/c1-2-3-4-5-7-10-8-6-9;/h10H,2-5,7-8H2,1H3;1H
InChIKeyPTVUICLSEKTCLV-UHFFFAOYSA-N
XLogP2.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(nonylamino)acetonitrile
CID 151643365
2-(dodecylamino)acetonitrile;sulfuric acid
CID 172697607
2-(propylamino)acetonitrile;hydrochloride
CID 22259889
4-(octylamino)butanenitrile
CID 78914352
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-pentylpentan-1-amine;hydrochloride
CID 520044
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)acetonitrile;hydrochloride?
The IUPAC name of 2-(hexylamino)acetonitrile;hydrochloride (CID 22259892) is 2-(hexylamino)acetonitrile;hydrochloride.
What is the SMILES notation for 2-(hexylamino)acetonitrile;hydrochloride?
The canonical SMILES for 2-(hexylamino)acetonitrile;hydrochloride is CCCCCCNCC#N.Cl.
What is the InChIKey of 2-(hexylamino)acetonitrile;hydrochloride?
The InChIKey is PTVUICLSEKTCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.ClH/c1-2-3-4-5-7-10-8-6-9;/h10H,2-5,7-8H2,1H3;1H.
What are the key properties of 2-(hexylamino)acetonitrile;hydrochloride?
2-(hexylamino)acetonitrile;hydrochloride has a molecular weight of 176.69 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)acetonitrile;hydrochloride is sourced from PubChem (CID 22259892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).