(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile

C10H15N3 — CID 89335511

IUPAC(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
SMILESCCCN[C@H]1CC=C(C#N)C=C1N
InChIInChI=1S/C10H15N3/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3,6,10,13H,2,4-5,12H2,1H3/t10-/m0/s1
InChIKeyLZIPBZWQNJWMRG-JTQLQIEISA-N
MW177.25 g/mol
LogP1.05
Rot. Bonds3

About (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile

(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89335511) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89335511
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
SMILESCCCN[C@H]1CC=C(C#N)C=C1N
InChIInChI=1S/C10H15N3/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3,6,10,13H,2,4-5,12H2,1H3/t10-/m0/s1
InChIKeyLZIPBZWQNJWMRG-JTQLQIEISA-N
XLogP1.05
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile (CID 89335511) is (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile is CCCN[C@H]1CC=C(C#N)C=C1N.
What is the InChIKey of (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is LZIPBZWQNJWMRG-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15N3/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3,6,10,13H,2,4-5,12H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile?
(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89335511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).