N-tert-butyl-1-phenylpentadec-2-yn-1-imine

C25H39N — CID 71659442

IUPACN-tert-butyl-1-phenylpentadec-2-yn-1-imine
SMILESCCCCCCCCCCCCC#C/C(=N\C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H39N/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26-25(2,3)4)23-20-17-16-18-21-23/h16-18,20-21H,5-15H2,1-4H3/b26-24+
InChIKeyHQLXZERACUTBDA-SHHOIMCASA-N
MW353.59 g/mol
LogP7.59
Rot. Bonds11

About N-tert-butyl-1-phenylpentadec-2-yn-1-imine

N-tert-butyl-1-phenylpentadec-2-yn-1-imine (PubChem CID 71659442) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is N-tert-butyl-1-phenylpentadec-2-yn-1-imine.

Molecular Properties

Compound NameN-tert-butyl-1-phenylpentadec-2-yn-1-imine
PubChem CID71659442
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC NameN-tert-butyl-1-phenylpentadec-2-yn-1-imine
SMILESCCCCCCCCCCCCC#C/C(=N\C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H39N/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26-25(2,3)4)23-20-17-16-18-21-23/h16-18,20-21H,5-15H2,1-4H3/b26-24+
InChIKeyHQLXZERACUTBDA-SHHOIMCASA-N
XLogP7.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
CID 118955028
N-oct-1-ynyl-1,1-diphenylmethanimine
CID 102450748
N-(2-methyldodec-3-yn-2-yl)benzamide
CID 570272
oct-1-en-3-yn-2-ylbenzene
CID 86242377
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-phenylundec-2-yne-1,1-diol
CID 166475568
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
dec-3-ynylbenzene
CID 13130420
(Z)-3-ethyl-4,5-diphenylundec-4-en-6-yn-3-ol
CID 11279446
(NZ)-N-[1-[4-(trifluoromethyl)phenyl]hept-2-ynylidene]hydroxylamine
CID 118955033
1,2-bis(oct-1-ynyl)benzene
CID 11087701

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-phenylpentadec-2-yn-1-imine?
The IUPAC name of N-tert-butyl-1-phenylpentadec-2-yn-1-imine (CID 71659442) is N-tert-butyl-1-phenylpentadec-2-yn-1-imine.
What is the SMILES notation for N-tert-butyl-1-phenylpentadec-2-yn-1-imine?
The canonical SMILES for N-tert-butyl-1-phenylpentadec-2-yn-1-imine is CCCCCCCCCCCCC#C/C(=N\C(C)(C)C)c1ccccc1.
What is the InChIKey of N-tert-butyl-1-phenylpentadec-2-yn-1-imine?
The InChIKey is HQLXZERACUTBDA-SHHOIMCASA-N. The full InChI is InChI=1S/C25H39N/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26-25(2,3)4)23-20-17-16-18-21-23/h16-18,20-21H,5-15H2,1-4H3/b26-24+.
What are the key properties of N-tert-butyl-1-phenylpentadec-2-yn-1-imine?
N-tert-butyl-1-phenylpentadec-2-yn-1-imine has a molecular weight of 353.59 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-phenylpentadec-2-yn-1-imine is sourced from PubChem (CID 71659442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).