(4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C16H18N4 — CID 93022977

IUPAC(4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCC[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C16H18N4/c1-2-5-14-12-7-4-3-6-11(12)13(8-17)15(20)16(14,9-18)10-19/h6,12,14H,2-5,7,20H2,1H3/t12-,14+/m1/s1
InChIKeyHKTRSZDHOCGAGO-OCCSQVGLSA-N
MW266.35 g/mol
LogP2.91
Rot. Bonds2

About (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 93022977) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID93022977
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name(4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCC[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C16H18N4/c1-2-5-14-12-7-4-3-6-11(12)13(8-17)15(20)16(14,9-18)10-19/h6,12,14H,2-5,7,20H2,1H3/t12-,14+/m1/s1
InChIKeyHKTRSZDHOCGAGO-OCCSQVGLSA-N
XLogP2.91
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 93022977) is (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CCC[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N.
What is the InChIKey of (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is HKTRSZDHOCGAGO-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-5-14-12-7-4-3-6-11(12)13(8-17)15(20)16(14,9-18)10-19/h6,12,14H,2-5,7,20H2,1H3/t12-,14+/m1/s1.
What are the key properties of (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 93022977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).