2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C28H25ClN4O — CID 5083980

IUPAC2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1cc(C)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1ccccc1Cl
InChIInChI=1S/C28H25ClN4O/c1-17-11-18(2)22(12-19(17)14-34-25-10-6-5-9-24(25)29)26-21-8-4-3-7-20(21)23(13-30)27(33)28(26,15-31)16-32/h5-7,9-12,21,26H,3-4,8,14,33H2,1-2H3
InChIKeyYCWAWUFENNXTOP-UHFFFAOYSA-N
MW468.99 g/mol
LogP6.13
Rot. Bonds4

About 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 5083980) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID5083980
Molecular FormulaC28H25ClN4O
Molecular Weight468.99 g/mol
Exact Mass468.17
IUPAC Name2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1cc(C)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1ccccc1Cl
InChIInChI=1S/C28H25ClN4O/c1-17-11-18(2)22(12-19(17)14-34-25-10-6-5-9-24(25)29)26-21-8-4-3-7-20(21)23(13-30)27(33)28(26,15-31)16-32/h5-7,9-12,21,26H,3-4,8,14,33H2,1-2H3
InChIKeyYCWAWUFENNXTOP-UHFFFAOYSA-N
XLogP6.13
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 5083980) is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is Cc1cc(C)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1ccccc1Cl.
What is the InChIKey of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is YCWAWUFENNXTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O/c1-17-11-18(2)22(12-19(17)14-34-25-10-6-5-9-24(25)29)26-21-8-4-3-7-20(21)23(13-30)27(33)28(26,15-31)16-32/h5-7,9-12,21,26H,3-4,8,14,33H2,1-2H3.
What are the key properties of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 468.99 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 5083980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).