(5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile

C16H18N2 — CID 134921096

IUPAC(5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile
SMILESCCCC[C@@]1(c2ccccc2)C=CC(N)=C1C#N
InChIInChI=1S/C16H18N2/c1-2-3-10-16(13-7-5-4-6-8-13)11-9-15(18)14(16)12-17/h4-9,11H,2-3,10,18H2,1H3/t16-/m0/s1
InChIKeyCBQPKUABQGIEGS-INIZCTEOSA-N
MW238.33 g/mol
LogP3.42
Rot. Bonds4

About (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile

(5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile (PubChem CID 134921096) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name(5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile
PubChem CID134921096
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name(5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile
SMILESCCCC[C@@]1(c2ccccc2)C=CC(N)=C1C#N
InChIInChI=1S/C16H18N2/c1-2-3-10-16(13-7-5-4-6-8-13)11-9-15(18)14(16)12-17/h4-9,11H,2-3,10,18H2,1H3/t16-/m0/s1
InChIKeyCBQPKUABQGIEGS-INIZCTEOSA-N
XLogP3.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile?
The IUPAC name of (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile (CID 134921096) is (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile.
What is the SMILES notation for (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile?
The canonical SMILES for (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile is CCCC[C@@]1(c2ccccc2)C=CC(N)=C1C#N.
What is the InChIKey of (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile?
The InChIKey is CBQPKUABQGIEGS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-3-10-16(13-7-5-4-6-8-13)11-9-15(18)14(16)12-17/h4-9,11H,2-3,10,18H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile?
(5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-butyl-5-phenylcyclopenta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 134921096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).