1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane

C17H27BrN2O — CID 64870356

IUPAC1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(CCOc2ccc(Br)cc2)C(C)CCN1
InChIInChI=1S/C17H27BrN2O/c1-13(2)17-12-20(14(3)8-9-19-17)10-11-21-16-6-4-15(18)5-7-16/h4-7,13-14,17,19H,8-12H2,1-3H3
InChIKeyYFQOFLAKVXRELO-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.54
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane

1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane (PubChem CID 64870356) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane
PubChem CID64870356
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(CCOc2ccc(Br)cc2)C(C)CCN1
InChIInChI=1S/C17H27BrN2O/c1-13(2)17-12-20(14(3)8-9-19-17)10-11-21-16-6-4-15(18)5-7-16/h4-7,13-14,17,19H,8-12H2,1-3H3
InChIKeyYFQOFLAKVXRELO-UHFFFAOYSA-N
XLogP3.54
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane
CID 104567944
1-[2-(4-bromophenoxy)ethyl]-5-ethyl-2-propan-2-ylpiperazine
CID 64840961
(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
CID 104977117
1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane
CID 114087188
7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-yl-1,4-diazepane
CID 103016723
1-(2-phenoxyethyl)-3-propan-2-yl-1,4-diazepane
CID 64856673
(2R)-2-methyl-1-(2-phenoxyethyl)aziridine
CID 122210723
1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82751108
7-methyl-3-propan-2-yl-1-(2-propylsulfonylethyl)-1,4-diazepane
CID 106733370
1-[2-(3-bromophenoxy)ethyl]-5-methyl-2-propan-2-ylpiperazine
CID 64846879
4-[2-(4-bromophenoxy)ethyl]-3-ethylpiperazin-2-one
CID 63601043
3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79090456

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane (CID 64870356) is 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(CCOc2ccc(Br)cc2)C(C)CCN1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane?
The InChIKey is YFQOFLAKVXRELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-13(2)17-12-20(14(3)8-9-19-17)10-11-21-16-6-4-15(18)5-7-16/h4-7,13-14,17,19H,8-12H2,1-3H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane?
1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane has a molecular weight of 355.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64870356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).