3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

C21H25Cl2N3 — CID 67909385

About 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (PubChem CID 67909385) has the molecular formula C21H25Cl2N3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
• PubChem CID: 67909385
• Molecular Formula: C21H25Cl2N3
• Molecular Weight: 390.36 g/mol
• Exact Mass: 389.14
• IUPAC Name: 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
• SMILES: CC(C)=CCN1Cc2cccc(N)c2NCC1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H25Cl2N3/c1-14(2)8-9-26-13-16-4-3-5-20(24)21(16)25-12-17(26)10-15-6-7-18(22)19(23)11-15/h3-8,11,17,25H,9-10,12-13,24H2,1-2H3
• InChIKey: ZVXJBUUNTCBRFG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 41.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.36
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?

The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (CID 67909385) is 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.

What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?

The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is CC(C)=CCN1Cc2cccc(N)c2NCC1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?

The InChIKey is ZVXJBUUNTCBRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3/c1-14(2)8-9-26-13-16-4-3-5-20(24)21(16)25-12-17(26)10-15-6-7-18(22)19(23)11-15/h3-8,11,17,25H,9-10,12-13,24H2,1-2H3.

What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?

3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine has a molecular weight of 390.36 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is sourced from PubChem (CID 67909385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).