4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline

C21H25N3 — CID 138547605

IUPAC4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline
SMILESNc1ccc(CN(CC2=CCCC=C2)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C21H25N3/c22-20-10-6-18(7-11-20)15-24(14-17-4-2-1-3-5-17)16-19-8-12-21(23)13-9-19/h2,4-13H,1,3,14-16,22-23H2
InChIKeyXVZQILHOTCJORS-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.13
Rot. Bonds6

About 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline

4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline (PubChem CID 138547605) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline
PubChem CID138547605
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline
SMILESNc1ccc(CN(CC2=CCCC=C2)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C21H25N3/c22-20-10-6-18(7-11-20)15-24(14-17-4-2-1-3-5-17)16-19-8-12-21(23)13-9-19/h2,4-13H,1,3,14-16,22-23H2
InChIKeyXVZQILHOTCJORS-UHFFFAOYSA-N
XLogP4.13
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline?
The IUPAC name of 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline (CID 138547605) is 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline.
What is the SMILES notation for 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline?
The canonical SMILES for 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline is Nc1ccc(CN(CC2=CCCC=C2)Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline?
The InChIKey is XVZQILHOTCJORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c22-20-10-6-18(7-11-20)15-24(14-17-4-2-1-3-5-17)16-19-8-12-21(23)13-9-19/h2,4-13H,1,3,14-16,22-23H2.
What are the key properties of 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline?
4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline has a molecular weight of 319.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-aminophenyl)methyl-(cyclohexa-1,5-dien-1-ylmethyl)amino]methyl]aniline is sourced from PubChem (CID 138547605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).