4-(1,1-dinaphthalen-1-ylbutyl)aniline

C30H27N — CID 141141180

IUPAC4-(1,1-dinaphthalen-1-ylbutyl)aniline
SMILESCCCC(c1ccc(N)cc1)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H27N/c1-2-21-30(24-17-19-25(31)20-18-24,28-15-7-11-22-9-3-5-13-26(22)28)29-16-8-12-23-10-4-6-14-27(23)29/h3-20H,2,21,31H2,1H3
InChIKeyNBVWYLPQFUJWMX-UHFFFAOYSA-N
MW401.55 g/mol
LogP7.71
Rot. Bonds5

About 4-(1,1-dinaphthalen-1-ylbutyl)aniline

4-(1,1-dinaphthalen-1-ylbutyl)aniline (PubChem CID 141141180) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-(1,1-dinaphthalen-1-ylbutyl)aniline.

Molecular Properties

Compound Name4-(1,1-dinaphthalen-1-ylbutyl)aniline
PubChem CID141141180
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name4-(1,1-dinaphthalen-1-ylbutyl)aniline
SMILESCCCC(c1ccc(N)cc1)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H27N/c1-2-21-30(24-17-19-25(31)20-18-24,28-15-7-11-22-9-3-5-13-26(22)28)29-16-8-12-23-10-4-6-14-27(23)29/h3-20H,2,21,31H2,1H3
InChIKeyNBVWYLPQFUJWMX-UHFFFAOYSA-N
XLogP7.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dinaphthalen-1-ylbutyl)aniline?
The IUPAC name of 4-(1,1-dinaphthalen-1-ylbutyl)aniline (CID 141141180) is 4-(1,1-dinaphthalen-1-ylbutyl)aniline.
What is the SMILES notation for 4-(1,1-dinaphthalen-1-ylbutyl)aniline?
The canonical SMILES for 4-(1,1-dinaphthalen-1-ylbutyl)aniline is CCCC(c1ccc(N)cc1)(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 4-(1,1-dinaphthalen-1-ylbutyl)aniline?
The InChIKey is NBVWYLPQFUJWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N/c1-2-21-30(24-17-19-25(31)20-18-24,28-15-7-11-22-9-3-5-13-26(22)28)29-16-8-12-23-10-4-6-14-27(23)29/h3-20H,2,21,31H2,1H3.
What are the key properties of 4-(1,1-dinaphthalen-1-ylbutyl)aniline?
4-(1,1-dinaphthalen-1-ylbutyl)aniline has a molecular weight of 401.55 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dinaphthalen-1-ylbutyl)aniline is sourced from PubChem (CID 141141180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).