4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline

C18H23N5 — CID 53231787

IUPAC4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline
SMILESCN(Cc1ccc(N(C)C)cc1)Cc1cccc(CN=[N+]=[N-])c1
InChIInChI=1S/C18H23N5/c1-22(2)18-9-7-15(8-10-18)13-23(3)14-17-6-4-5-16(11-17)12-20-21-19/h4-11H,12-14H2,1-3H3
InChIKeyKKKPWGFZXDDCGF-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.19
Rot. Bonds7

About 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline

4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline (PubChem CID 53231787) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline
PubChem CID53231787
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline
SMILESCN(Cc1ccc(N(C)C)cc1)Cc1cccc(CN=[N+]=[N-])c1
InChIInChI=1S/C18H23N5/c1-22(2)18-9-7-15(8-10-18)13-23(3)14-17-6-4-5-16(11-17)12-20-21-19/h4-11H,12-14H2,1-3H3
InChIKeyKKKPWGFZXDDCGF-UHFFFAOYSA-N
XLogP4.19
TPSA55.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline (CID 53231787) is 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline is CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CN=[N+]=[N-])c1.
What is the InChIKey of 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline?
The InChIKey is KKKPWGFZXDDCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-22(2)18-9-7-15(8-10-18)13-23(3)14-17-6-4-5-16(11-17)12-20-21-19/h4-11H,12-14H2,1-3H3.
What are the key properties of 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline?
4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline has a molecular weight of 309.42 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 53231787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).