1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine

C18H22N4 — CID 141039405

IUPAC1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine
SMILESCc1cccc(C)c1/N=N/c1ccc(N2CCC(N)C2)cc1
InChIInChI=1S/C18H22N4/c1-13-4-3-5-14(2)18(13)21-20-16-6-8-17(9-7-16)22-11-10-15(19)12-22/h3-9,15H,10-12,19H2,1-2H3/b21-20+
InChIKeyUIMPVQFLKHVFIQ-QZQOTICOSA-N
MW294.40 g/mol
LogP4.26
Rot. Bonds3

About 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine

1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine (PubChem CID 141039405) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine
PubChem CID141039405
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine
SMILESCc1cccc(C)c1/N=N/c1ccc(N2CCC(N)C2)cc1
InChIInChI=1S/C18H22N4/c1-13-4-3-5-14(2)18(13)21-20-16-6-8-17(9-7-16)22-11-10-15(19)12-22/h3-9,15H,10-12,19H2,1-2H3/b21-20+
InChIKeyUIMPVQFLKHVFIQ-QZQOTICOSA-N
XLogP4.26
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine (CID 141039405) is 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine is Cc1cccc(C)c1/N=N/c1ccc(N2CCC(N)C2)cc1.
What is the InChIKey of 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine?
The InChIKey is UIMPVQFLKHVFIQ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H22N4/c1-13-4-3-5-14(2)18(13)21-20-16-6-8-17(9-7-16)22-11-10-15(19)12-22/h3-9,15H,10-12,19H2,1-2H3/b21-20+.
What are the key properties of 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine?
1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine has a molecular weight of 294.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethylphenyl)diazenyl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 141039405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).