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

C14H14N4 — CID 93022969

IUPAC(4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESC[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C14H14N4/c1-9-10-4-2-3-5-11(10)12(6-15)13(18)14(9,7-16)8-17/h5,9-10H,2-4,18H2,1H3/t9-,10-/m0/s1
InChIKeyYXMKLHORHYXDGR-UWVGGRQHSA-N
MW238.29 g/mol
LogP2.13
Rot. Bonds

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

(4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 93022969) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is (4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID93022969
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name(4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESC[C@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C14H14N4/c1-9-10-4-2-3-5-11(10)12(6-15)13(18)14(9,7-16)8-17/h5,9-10H,2-4,18H2,1H3/t9-,10-/m0/s1
InChIKeyYXMKLHORHYXDGR-UWVGGRQHSA-N
XLogP2.13
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 93022969) is (4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is C[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-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is YXMKLHORHYXDGR-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H14N4/c1-9-10-4-2-3-5-11(10)12(6-15)13(18)14(9,7-16)8-17/h5,9-10H,2-4,18H2,1H3/t9-,10-/m0/s1.
What are the key properties of (4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.13, 0 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-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 93022969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).