1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane

C14H21BrN2O — CID 82860819

IUPAC1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2cc(Br)cc(OC)c2)CCCN1
InChIInChI=1S/C14H21BrN2O/c1-3-12-10-17(6-4-5-16-12)13-7-11(15)8-14(9-13)18-2/h7-9,12,16H,3-6,10H2,1-2H3
InChIKeyDZBFSMBICRXIJO-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.04
Rot. Bonds3

About 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane

1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane (PubChem CID 82860819) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane
PubChem CID82860819
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2cc(Br)cc(OC)c2)CCCN1
InChIInChI=1S/C14H21BrN2O/c1-3-12-10-17(6-4-5-16-12)13-7-11(15)8-14(9-13)18-2/h7-9,12,16H,3-6,10H2,1-2H3
InChIKeyDZBFSMBICRXIJO-UHFFFAOYSA-N
XLogP3.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylphenyl)-3-ethylpiperazine
CID 107580054
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
CID 114840926
1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine
CID 82858776
3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943718
1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
CID 64941914
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943135
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64945407
3-ethyl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926350
1-(3-bromo-5-methoxyphenyl)-4-methylpiperidine
CID 155289674
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64943674

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane (CID 82860819) is 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane is CCC1CN(c2cc(Br)cc(OC)c2)CCCN1.
What is the InChIKey of 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane?
The InChIKey is DZBFSMBICRXIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-12-10-17(6-4-5-16-12)13-7-11(15)8-14(9-13)18-2/h7-9,12,16H,3-6,10H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane?
1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane has a molecular weight of 313.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane is sourced from PubChem (CID 82860819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).