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

C14H21BrN2O — CID 64859030

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C)C2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-11-9-17(7-3-6-16-11)10-12-4-5-14(18-2)13(15)8-12/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyXDYCOOCMUYPDQT-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.64
Rot. Bonds3

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 64859030) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID64859030
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C)C2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-11-9-17(7-3-6-16-11)10-12-4-5-14(18-2)13(15)8-12/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyXDYCOOCMUYPDQT-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870509
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859199
(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]-3,4-dimethylpyrrolidine
CID 79037784
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859026
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane (CID 64859030) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane is COc1ccc(CN2CCCNC(C)C2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is XDYCOOCMUYPDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-11-9-17(7-3-6-16-11)10-12-4-5-14(18-2)13(15)8-12/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 313.24 g/mol, XLogP of 2.64, 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-methyl-1,4-diazepane is sourced from PubChem (CID 64859030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).