1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane

C17H27BrN2O — CID 64870509

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C(C)(C)C)C2)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-17(2,3)16-12-20(9-5-8-19-16)11-13-6-7-15(21-4)14(18)10-13/h6-7,10,16,19H,5,8-9,11-12H2,1-4H3
InChIKeyPSAQSKTUPRNVIB-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.67
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane

1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane (PubChem CID 64870509) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
PubChem CID64870509
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C(C)(C)C)C2)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-17(2,3)16-12-20(9-5-8-19-16)11-13-6-7-15(21-4)14(18)10-13/h6-7,10,16,19H,5,8-9,11-12H2,1-4H3
InChIKeyPSAQSKTUPRNVIB-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 64832825
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine
CID 64832996
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64869722
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane (CID 64870509) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane is COc1ccc(CN2CCCNC(C(C)(C)C)C2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane?
The InChIKey is PSAQSKTUPRNVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-17(2,3)16-12-20(9-5-8-19-16)11-13-6-7-15(21-4)14(18)10-13/h6-7,10,16,19H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane has a molecular weight of 355.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane is sourced from PubChem (CID 64870509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).