4-[3-(1-azulen-1-ylethylamino)propyl]aniline

C21H24N2 — CID 68814043

IUPAC4-[3-(1-azulen-1-ylethylamino)propyl]aniline
SMILESCC(NCCCc1ccc(N)cc1)c1ccc2cccccc1-2
InChIInChI=1S/C21H24N2/c1-16(20-14-11-18-7-3-2-4-8-21(18)20)23-15-5-6-17-9-12-19(22)13-10-17/h2-4,7-14,16,23H,5-6,15,22H2,1H3
InChIKeyWIBQHJFTFNWOOW-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.66
Rot. Bonds6

About 4-[3-(1-azulen-1-ylethylamino)propyl]aniline

4-[3-(1-azulen-1-ylethylamino)propyl]aniline (PubChem CID 68814043) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-[3-(1-azulen-1-ylethylamino)propyl]aniline.

Molecular Properties

Compound Name4-[3-(1-azulen-1-ylethylamino)propyl]aniline
PubChem CID68814043
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name4-[3-(1-azulen-1-ylethylamino)propyl]aniline
SMILESCC(NCCCc1ccc(N)cc1)c1ccc2cccccc1-2
InChIInChI=1S/C21H24N2/c1-16(20-14-11-18-7-3-2-4-8-21(18)20)23-15-5-6-17-9-12-19(22)13-10-17/h2-4,7-14,16,23H,5-6,15,22H2,1H3
InChIKeyWIBQHJFTFNWOOW-UHFFFAOYSA-N
XLogP4.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-azulen-1-ylethylamino)propyl]aniline?
The IUPAC name of 4-[3-(1-azulen-1-ylethylamino)propyl]aniline (CID 68814043) is 4-[3-(1-azulen-1-ylethylamino)propyl]aniline.
What is the SMILES notation for 4-[3-(1-azulen-1-ylethylamino)propyl]aniline?
The canonical SMILES for 4-[3-(1-azulen-1-ylethylamino)propyl]aniline is CC(NCCCc1ccc(N)cc1)c1ccc2cccccc1-2.
What is the InChIKey of 4-[3-(1-azulen-1-ylethylamino)propyl]aniline?
The InChIKey is WIBQHJFTFNWOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-16(20-14-11-18-7-3-2-4-8-21(18)20)23-15-5-6-17-9-12-19(22)13-10-17/h2-4,7-14,16,23H,5-6,15,22H2,1H3.
What are the key properties of 4-[3-(1-azulen-1-ylethylamino)propyl]aniline?
4-[3-(1-azulen-1-ylethylamino)propyl]aniline has a molecular weight of 304.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-azulen-1-ylethylamino)propyl]aniline is sourced from PubChem (CID 68814043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).