4-[(3-methylhex-5-enylamino)methyl]benzonitrile

C15H20N2 — CID 134232628

IUPAC4-[(3-methylhex-5-enylamino)methyl]benzonitrile
SMILESC=CCC(C)CCNCc1ccc(C#N)cc1
InChIInChI=1S/C15H20N2/c1-3-4-13(2)9-10-17-12-15-7-5-14(11-16)6-8-15/h3,5-8,13,17H,1,4,9-10,12H2,2H3
InChIKeyUSGDHJWOVRXKSO-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.25
Rot. Bonds7

About 4-[(3-methylhex-5-enylamino)methyl]benzonitrile

4-[(3-methylhex-5-enylamino)methyl]benzonitrile (PubChem CID 134232628) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-[(3-methylhex-5-enylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylhex-5-enylamino)methyl]benzonitrile
PubChem CID134232628
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name4-[(3-methylhex-5-enylamino)methyl]benzonitrile
SMILESC=CCC(C)CCNCc1ccc(C#N)cc1
InChIInChI=1S/C15H20N2/c1-3-4-13(2)9-10-17-12-15-7-5-14(11-16)6-8-15/h3,5-8,13,17H,1,4,9-10,12H2,2H3
InChIKeyUSGDHJWOVRXKSO-UHFFFAOYSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641
N-[[4-[(2-methoxyphenyl)methoxy]phenyl]methyl]-3-methylhex-5-en-1-amine
CID 134232771
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
CID 54936703
N-methylmethanamine;4-prop-2-enylbenzonitrile
CID 142157746
N-benzyl-2-methylpent-4-en-1-amine
CID 10487895
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[(3-methylbut-2-enylamino)methyl]benzonitrile
CID 103527852
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylhex-5-enylamino)methyl]benzonitrile?
The IUPAC name of 4-[(3-methylhex-5-enylamino)methyl]benzonitrile (CID 134232628) is 4-[(3-methylhex-5-enylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methylhex-5-enylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methylhex-5-enylamino)methyl]benzonitrile is C=CCC(C)CCNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-methylhex-5-enylamino)methyl]benzonitrile?
The InChIKey is USGDHJWOVRXKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-3-4-13(2)9-10-17-12-15-7-5-14(11-16)6-8-15/h3,5-8,13,17H,1,4,9-10,12H2,2H3.
What are the key properties of 4-[(3-methylhex-5-enylamino)methyl]benzonitrile?
4-[(3-methylhex-5-enylamino)methyl]benzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylhex-5-enylamino)methyl]benzonitrile is sourced from PubChem (CID 134232628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).