2-(2-phenylpropylamino)cycloheptane-1-carbonitrile

C17H24N2 — CID 104591468

IUPAC2-(2-phenylpropylamino)cycloheptane-1-carbonitrile
SMILESCC(CNC1CCCCCC1C#N)c1ccccc1
InChIInChI=1S/C17H24N2/c1-14(15-8-4-2-5-9-15)13-19-17-11-7-3-6-10-16(17)12-18/h2,4-5,8-9,14,16-17,19H,3,6-7,10-11,13H2,1H3
InChIKeyAPETZUOCNUTHND-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.85
Rot. Bonds4

About 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile

2-(2-phenylpropylamino)cycloheptane-1-carbonitrile (PubChem CID 104591468) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-phenylpropylamino)cycloheptane-1-carbonitrile
PubChem CID104591468
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-(2-phenylpropylamino)cycloheptane-1-carbonitrile
SMILESCC(CNC1CCCCCC1C#N)c1ccccc1
InChIInChI=1S/C17H24N2/c1-14(15-8-4-2-5-9-15)13-19-17-11-7-3-6-10-16(17)12-18/h2,4-5,8-9,14,16-17,19H,3,6-7,10-11,13H2,1H3
InChIKeyAPETZUOCNUTHND-UHFFFAOYSA-N
XLogP3.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile (CID 104591468) is 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile is CC(CNC1CCCCCC1C#N)c1ccccc1.
What is the InChIKey of 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile?
The InChIKey is APETZUOCNUTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-14(15-8-4-2-5-9-15)13-19-17-11-7-3-6-10-16(17)12-18/h2,4-5,8-9,14,16-17,19H,3,6-7,10-11,13H2,1H3.
What are the key properties of 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile?
2-(2-phenylpropylamino)cycloheptane-1-carbonitrile has a molecular weight of 256.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpropylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 104591468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).