4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile

C33H35N3 — CID 163753895

IUPAC4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile
SMILESC=C(c1ccccc1)N(c1c(CC(C)C)cc(C#N)cc1CC(C)C)c1c(N)ccc2ccccc12
InChIInChI=1S/C33H35N3/c1-22(2)17-28-19-25(21-34)20-29(18-23(3)4)32(28)36(24(5)26-11-7-6-8-12-26)33-30-14-10-9-13-27(30)15-16-31(33)35/h6-16,19-20,22-23H,5,17-18,35H2,1-4H3
InChIKeyLSJJUKFTPAPGHK-UHFFFAOYSA-N
MW473.66 g/mol
LogP8.50
Rot. Bonds8

About 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile

4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile (PubChem CID 163753895) has the molecular formula C33H35N3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile
PubChem CID163753895
Molecular FormulaC33H35N3
Molecular Weight473.66 g/mol
Exact Mass473.28
IUPAC Name4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile
SMILESC=C(c1ccccc1)N(c1c(CC(C)C)cc(C#N)cc1CC(C)C)c1c(N)ccc2ccccc12
InChIInChI=1S/C33H35N3/c1-22(2)17-28-19-25(21-34)20-29(18-23(3)4)32(28)36(24(5)26-11-7-6-8-12-26)33-30-14-10-9-13-27(30)15-16-31(33)35/h6-16,19-20,22-23H,5,17-18,35H2,1-4H3
InChIKeyLSJJUKFTPAPGHK-UHFFFAOYSA-N
XLogP8.50
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile?
The IUPAC name of 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile (CID 163753895) is 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile.
What is the SMILES notation for 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile?
The canonical SMILES for 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile is C=C(c1ccccc1)N(c1c(CC(C)C)cc(C#N)cc1CC(C)C)c1c(N)ccc2ccccc12.
What is the InChIKey of 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile?
The InChIKey is LSJJUKFTPAPGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3/c1-22(2)17-28-19-25(21-34)20-29(18-23(3)4)32(28)36(24(5)26-11-7-6-8-12-26)33-30-14-10-9-13-27(30)15-16-31(33)35/h6-16,19-20,22-23H,5,17-18,35H2,1-4H3.
What are the key properties of 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile?
4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile has a molecular weight of 473.66 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile is sourced from PubChem (CID 163753895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).