1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane

C17H27BrN2 — CID 64871625

IUPAC1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(Cc2ccccc2Br)C(C)CCN1
InChIInChI=1S/C17H27BrN2/c1-4-17(5-2)13-20(14(3)10-11-19-17)12-15-8-6-7-9-16(15)18/h6-9,14,19H,4-5,10-13H2,1-3H3
InChIKeyTZFCEZNEMZLNAD-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.19
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane

1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane (PubChem CID 64871625) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
PubChem CID64871625
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(Cc2ccccc2Br)C(C)CCN1
InChIInChI=1S/C17H27BrN2/c1-4-17(5-2)13-20(14(3)10-11-19-17)12-15-8-6-7-9-16(15)18/h6-9,14,19H,4-5,10-13H2,1-3H3
InChIKeyTZFCEZNEMZLNAD-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
1-[(2,5-dimethylphenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871447
3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64871653
3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane
CID 64871839
1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64871020
3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane
CID 64871449
1-[(5-chlorothiophen-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871838
1-[(2-bromo-4-fluorophenyl)methyl]-5,5-diethyl-2-methylpiperazine
CID 64860226
2-[(2-bromophenyl)methyl]-2-ethylpiperidine
CID 115058886
3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870220
1-benzyl-5,5-diethyl-2-methylpiperazine
CID 64862341
1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 107310541

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane (CID 64871625) is 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane is CCC1(CC)CN(Cc2ccccc2Br)C(C)CCN1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The InChIKey is TZFCEZNEMZLNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-4-17(5-2)13-20(14(3)10-11-19-17)12-15-8-6-7-9-16(15)18/h6-9,14,19H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane has a molecular weight of 339.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 64871625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).