1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane

C13H19FN2 — CID 763051

IUPAC1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C13H19FN2/c1-15-7-2-8-16(10-9-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyVIPJLTZFERSEDJ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.96
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane

1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 763051) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID763051
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C13H19FN2/c1-15-7-2-8-16(10-9-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyVIPJLTZFERSEDJ-UHFFFAOYSA-N
XLogP1.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane with MolForge

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

Launch Full Analysis

Related Compounds

Benzyltrimethylammonium chloride
CID 5963
N,N-Dimethylbenzylamine
CID 7681
Benzyl triethylammonium chloride
CID 66133
Benzyltrimethylammonium bromide
CID 21449
Benzyltrimethylammonium iodide
CID 20619
1-Benzyl-4-methyl-piperazine
CID 763557
1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-
CID 66029
Benzyltrimethylammonium
CID 5964
Benzyltriethylammonium
CID 17208
{4-[(4-Methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
CID 18525875
N-Allyl-N-methylbenzylamine
CID 3542547
(2-Aminoethyl)(benzyl)methylamine
CID 3014812

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane (CID 763051) is 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane is CN1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is VIPJLTZFERSEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-15-7-2-8-16(10-9-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 222.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 763051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).