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

C19H16N4O2 — CID 51663275

IUPAC(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(O)cc2O)[C@@H]2CCCC=C12
InChIInChI=1S/C19H16N4O2/c20-8-15-12-3-1-2-4-13(12)17(19(9-21,10-22)18(15)23)14-6-5-11(24)7-16(14)25/h3,5-7,13,17,24-25H,1-2,4,23H2/t13-,17-/m1/s1
InChIKeyJAHTWFDUIDEBRM-CXAGYDPISA-N
MW332.36 g/mol
LogP2.69
Rot. Bonds1

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

(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 51663275) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID51663275
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(O)cc2O)[C@@H]2CCCC=C12
InChIInChI=1S/C19H16N4O2/c20-8-15-12-3-1-2-4-13(12)17(19(9-21,10-22)18(15)23)14-6-5-11(24)7-16(14)25/h3,5-7,13,17,24-25H,1-2,4,23H2/t13-,17-/m1/s1
InChIKeyJAHTWFDUIDEBRM-CXAGYDPISA-N
XLogP2.69
TPSA137.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 691806
(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663119
(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 998007
(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 963048
2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 5163958
(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1377758
2-amino-4-(3-fluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 2838948
(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1244032
(4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 93022969
2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 19581353
(4S,4aS)-2-amino-4-(4-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 682294
2-amino-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 3442095

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 51663275) is (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(O)cc2O)[C@@H]2CCCC=C12.
What is the InChIKey of (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is JAHTWFDUIDEBRM-CXAGYDPISA-N. The full InChI is InChI=1S/C19H16N4O2/c20-8-15-12-3-1-2-4-13(12)17(19(9-21,10-22)18(15)23)14-6-5-11(24)7-16(14)25/h3,5-7,13,17,24-25H,1-2,4,23H2/t13-,17-/m1/s1.
What are the key properties of (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 332.36 g/mol, XLogP of 2.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 51663275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).