N-hexyl-4-isocyano-1-phenylbutan-1-imine

C17H24N2 — CID 135072244

IUPACN-hexyl-4-isocyano-1-phenylbutan-1-imine
SMILES[C-]#[N+]CCC/C(=N\CCCCCC)c1ccccc1
InChIInChI=1S/C17H24N2/c1-3-4-5-9-15-19-17(13-10-14-18-2)16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-15H2,1H3/b19-17+
InChIKeyYTRWHGXUGYNSKD-HTXNQAPBSA-N
MW256.39 g/mol
LogP4.76
Rot. Bonds9

About N-hexyl-4-isocyano-1-phenylbutan-1-imine

N-hexyl-4-isocyano-1-phenylbutan-1-imine (PubChem CID 135072244) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is N-hexyl-4-isocyano-1-phenylbutan-1-imine.

Molecular Properties

Compound NameN-hexyl-4-isocyano-1-phenylbutan-1-imine
PubChem CID135072244
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC NameN-hexyl-4-isocyano-1-phenylbutan-1-imine
SMILES[C-]#[N+]CCC/C(=N\CCCCCC)c1ccccc1
InChIInChI=1S/C17H24N2/c1-3-4-5-9-15-19-17(13-10-14-18-2)16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-15H2,1H3/b19-17+
InChIKeyYTRWHGXUGYNSKD-HTXNQAPBSA-N
XLogP4.76
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

lithium N-hexyl-1-phenylbutan-1-imine
CID 87755277
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CID 6013511
(NZ)-N-(1-phenyloctylidene)hydroxylamine
CID 5372164
(NE)-N-(1-phenyltetradecylidene)hydroxylamine
CID 6283340
N-benzyl-1-phenylpentan-1-imine
CID 20688068
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374
N'-decyl-N,N-dimethylbenzenecarboximidamide
CID 525622
N-methoxy-1-phenylhexan-1-imine
CID 141496906
N-hexyl-2-phenylprop-1-en-1-imine
CID 87132233
N-(1-phenylpentylideneamino)octanamide
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CID 141438246

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-isocyano-1-phenylbutan-1-imine?
The IUPAC name of N-hexyl-4-isocyano-1-phenylbutan-1-imine (CID 135072244) is N-hexyl-4-isocyano-1-phenylbutan-1-imine.
What is the SMILES notation for N-hexyl-4-isocyano-1-phenylbutan-1-imine?
The canonical SMILES for N-hexyl-4-isocyano-1-phenylbutan-1-imine is [C-]#[N+]CCC/C(=N\CCCCCC)c1ccccc1.
What is the InChIKey of N-hexyl-4-isocyano-1-phenylbutan-1-imine?
The InChIKey is YTRWHGXUGYNSKD-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H24N2/c1-3-4-5-9-15-19-17(13-10-14-18-2)16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-15H2,1H3/b19-17+.
What are the key properties of N-hexyl-4-isocyano-1-phenylbutan-1-imine?
N-hexyl-4-isocyano-1-phenylbutan-1-imine has a molecular weight of 256.39 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-isocyano-1-phenylbutan-1-imine is sourced from PubChem (CID 135072244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).