3-[5-amino-6-(methylamino)hexyl]benzonitrile

C14H21N3 — CID 171505385

IUPAC3-[5-amino-6-(methylamino)hexyl]benzonitrile
SMILESCNCC(N)CCCCc1cccc(C#N)c1
InChIInChI=1S/C14H21N3/c1-17-11-14(16)8-3-2-5-12-6-4-7-13(9-12)10-15/h4,6-7,9,14,17H,2-3,5,8,11,16H2,1H3
InChIKeyWCPAXUDBZGYLDI-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.82
Rot. Bonds7

About 3-[5-amino-6-(methylamino)hexyl]benzonitrile

3-[5-amino-6-(methylamino)hexyl]benzonitrile (PubChem CID 171505385) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[5-amino-6-(methylamino)hexyl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-6-(methylamino)hexyl]benzonitrile
PubChem CID171505385
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[5-amino-6-(methylamino)hexyl]benzonitrile
SMILESCNCC(N)CCCCc1cccc(C#N)c1
InChIInChI=1S/C14H21N3/c1-17-11-14(16)8-3-2-5-12-6-4-7-13(9-12)10-15/h4,6-7,9,14,17H,2-3,5,8,11,16H2,1H3
InChIKeyWCPAXUDBZGYLDI-UHFFFAOYSA-N
XLogP1.82
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylpentyl)benzonitrile
CID 57198276
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
CID 117047146
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
N-(2-amino-4-methylpentyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43606425
3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
3-(methylaminomethoxymethyl)benzonitrile
CID 175011746
3-(2-methylpropyl)benzonitrile
CID 19024755

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(methylamino)hexyl]benzonitrile?
The IUPAC name of 3-[5-amino-6-(methylamino)hexyl]benzonitrile (CID 171505385) is 3-[5-amino-6-(methylamino)hexyl]benzonitrile.
What is the SMILES notation for 3-[5-amino-6-(methylamino)hexyl]benzonitrile?
The canonical SMILES for 3-[5-amino-6-(methylamino)hexyl]benzonitrile is CNCC(N)CCCCc1cccc(C#N)c1.
What is the InChIKey of 3-[5-amino-6-(methylamino)hexyl]benzonitrile?
The InChIKey is WCPAXUDBZGYLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-17-11-14(16)8-3-2-5-12-6-4-7-13(9-12)10-15/h4,6-7,9,14,17H,2-3,5,8,11,16H2,1H3.
What are the key properties of 3-[5-amino-6-(methylamino)hexyl]benzonitrile?
3-[5-amino-6-(methylamino)hexyl]benzonitrile has a molecular weight of 231.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(methylamino)hexyl]benzonitrile is sourced from PubChem (CID 171505385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).