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

C23H24N4O — CID 571937

IUPAC2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCCCOc1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C23H24N4O/c1-2-3-12-28-17-10-8-16(9-11-17)21-19-7-5-4-6-18(19)20(13-24)22(27)23(21,14-25)15-26/h6,8-11,19,21H,2-5,7,12,27H2,1H3
InChIKeyHWWSFTYASYRFOB-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.46
Rot. Bonds5

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

2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 571937) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID571937
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCCCOc1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C23H24N4O/c1-2-3-12-28-17-10-8-16(9-11-17)21-19-7-5-4-6-18(19)20(13-24)22(27)23(21,14-25)15-26/h6,8-11,19,21H,2-5,7,12,27H2,1H3
InChIKeyHWWSFTYASYRFOB-UHFFFAOYSA-N
XLogP4.46
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 571937) is 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CCCCOc1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is HWWSFTYASYRFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-2-3-12-28-17-10-8-16(9-11-17)21-19-7-5-4-6-18(19)20(13-24)22(27)23(21,14-25)15-26/h6,8-11,19,21H,2-5,7,12,27H2,1H3.
What are the key properties of 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 372.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 571937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).