(2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine

C14H21N3 — CID 114087479

IUPAC(2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)N1CCCN(C)CC1C
InChIInChI=1S/C14H21N3/c1-12-11-16(2)9-6-10-17(12)14(15)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3/b15-14+
InChIKeySHDVCIKTAVHIKZ-CCEZHUSRSA-N
MW231.34 g/mol
LogP2.04
Rot. Bonds1

About (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine

(2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine (PubChem CID 114087479) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine.

Molecular Properties

Compound Name(2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine
PubChem CID114087479
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)N1CCCN(C)CC1C
InChIInChI=1S/C14H21N3/c1-12-11-16(2)9-6-10-17(12)14(15)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3/b15-14+
InChIKeySHDVCIKTAVHIKZ-CCEZHUSRSA-N
XLogP2.04
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine?
The IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine (CID 114087479) is (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine.
What is the SMILES notation for (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine?
The canonical SMILES for (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine is [H]/N=C(\c1ccccc1)N1CCCN(C)CC1C.
What is the InChIKey of (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine?
The InChIKey is SHDVCIKTAVHIKZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H21N3/c1-12-11-16(2)9-6-10-17(12)14(15)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3/b15-14+.
What are the key properties of (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine?
(2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine has a molecular weight of 231.34 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,4-diazepan-1-yl)-phenylmethanimine is sourced from PubChem (CID 114087479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).