1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane

C15H23BrN2O — CID 114087188

IUPAC1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane
SMILESCC1CN(C)CCCN1CCOc1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2O/c1-13-12-17(2)8-3-9-18(13)10-11-19-15-6-4-14(16)5-7-15/h4-7,13H,3,8-12H2,1-2H3
InChIKeyUHNFUQZKGBTUTD-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.85
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane

1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane (PubChem CID 114087188) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane
PubChem CID114087188
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane
SMILESCC1CN(C)CCCN1CCOc1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2O/c1-13-12-17(2)8-3-9-18(13)10-11-19-15-6-4-14(16)5-7-15/h4-7,13H,3,8-12H2,1-2H3
InChIKeyUHNFUQZKGBTUTD-UHFFFAOYSA-N
XLogP2.85
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-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

[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid
CID 114087203
1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82751108
1-[1-[2-(4-bromophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986156
(2R)-1-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperidine
CID 166625466
N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 60696322
(2R)-2-methyl-1-(2-phenoxyethyl)aziridine
CID 122210723
1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane
CID 116638587
(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
CID 104977117
1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane
CID 64870356
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489
N-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperidin-4-amine
CID 115888957
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane (CID 114087188) is 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane is CC1CN(C)CCCN1CCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane?
The InChIKey is UHNFUQZKGBTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-13-12-17(2)8-3-9-18(13)10-11-19-15-6-4-14(16)5-7-15/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane?
1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane has a molecular weight of 327.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane is sourced from PubChem (CID 114087188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).