N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline

C15H16N4 — CID 19700623

IUPACN-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline
SMILESc1ccc(NN=C2CNc3ccccc3NC2)cc1
InChIInChI=1S/C15H16N4/c1-2-6-12(7-3-1)18-19-13-10-16-14-8-4-5-9-15(14)17-11-13/h1-9,16-18H,10-11H2
InChIKeyROQLPLMOKWGPJW-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.99
Rot. Bonds2

About N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline

N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline (PubChem CID 19700623) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline.

Molecular Properties

Compound NameN-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline
PubChem CID19700623
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC NameN-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline
SMILESc1ccc(NN=C2CNc3ccccc3NC2)cc1
InChIInChI=1S/C15H16N4/c1-2-6-12(7-3-1)18-19-13-10-16-14-8-4-5-9-15(14)17-11-13/h1-9,16-18H,10-11H2
InChIKeyROQLPLMOKWGPJW-UHFFFAOYSA-N
XLogP2.99
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline?
The IUPAC name of N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline (CID 19700623) is N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline.
What is the SMILES notation for N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline?
The canonical SMILES for N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline is c1ccc(NN=C2CNc3ccccc3NC2)cc1.
What is the InChIKey of N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline?
The InChIKey is ROQLPLMOKWGPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-2-6-12(7-3-1)18-19-13-10-16-14-8-4-5-9-15(14)17-11-13/h1-9,16-18H,10-11H2.
What are the key properties of N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline?
N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline has a molecular weight of 252.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4,5-tetrahydro-1,5-benzodiazepin-3-ylideneamino)aniline is sourced from PubChem (CID 19700623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).