7-phenyl-N-prop-1-ynylheptan-1-imine

C16H21N — CID 91453883

IUPAC7-phenyl-N-prop-1-ynylheptan-1-imine
SMILESCC#C/N=C/CCCCCCc1ccccc1
InChIInChI=1S/C16H21N/c1-2-14-17-15-10-5-3-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11H2,1H3/b17-15+
InChIKeyMTBORQROAQYSGN-BMRADRMJSA-N
MW227.35 g/mol
LogP4.23
Rot. Bonds7

About 7-phenyl-N-prop-1-ynylheptan-1-imine

7-phenyl-N-prop-1-ynylheptan-1-imine (PubChem CID 91453883) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 7-phenyl-N-prop-1-ynylheptan-1-imine.

Molecular Properties

Compound Name7-phenyl-N-prop-1-ynylheptan-1-imine
PubChem CID91453883
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name7-phenyl-N-prop-1-ynylheptan-1-imine
SMILESCC#C/N=C/CCCCCCc1ccccc1
InChIInChI=1S/C16H21N/c1-2-14-17-15-10-5-3-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11H2,1H3/b17-15+
InChIKeyMTBORQROAQYSGN-BMRADRMJSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.23
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

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-N-prop-1-ynylheptan-1-imine?
The IUPAC name of 7-phenyl-N-prop-1-ynylheptan-1-imine (CID 91453883) is 7-phenyl-N-prop-1-ynylheptan-1-imine.
What is the SMILES notation for 7-phenyl-N-prop-1-ynylheptan-1-imine?
The canonical SMILES for 7-phenyl-N-prop-1-ynylheptan-1-imine is CC#C/N=C/CCCCCCc1ccccc1.
What is the InChIKey of 7-phenyl-N-prop-1-ynylheptan-1-imine?
The InChIKey is MTBORQROAQYSGN-BMRADRMJSA-N. The full InChI is InChI=1S/C16H21N/c1-2-14-17-15-10-5-3-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11H2,1H3/b17-15+.
What are the key properties of 7-phenyl-N-prop-1-ynylheptan-1-imine?
7-phenyl-N-prop-1-ynylheptan-1-imine has a molecular weight of 227.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-N-prop-1-ynylheptan-1-imine is sourced from PubChem (CID 91453883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).