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

C16H25BrN2 — CID 64871029

IUPAC1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccccc2Br)C(C)CCN1
InChIInChI=1S/C16H25BrN2/c1-4-16(3)12-19(13(2)9-10-18-16)11-14-7-5-6-8-15(14)17/h5-8,13,18H,4,9-12H2,1-3H3
InChIKeyGZSCRFQAJIZAQL-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.80
Rot. Bonds3

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

1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane (PubChem CID 64871029) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
PubChem CID64871029
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccccc2Br)C(C)CCN1
InChIInChI=1S/C16H25BrN2/c1-4-16(3)12-19(13(2)9-10-18-16)11-14-7-5-6-8-15(14)17/h5-8,13,18H,4,9-12H2,1-3H3
InChIKeyGZSCRFQAJIZAQL-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871625
3-ethyl-3,7-dimethyl-1-(pyridin-2-ylmethyl)-1,4-diazepane
CID 64871240
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871428
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871241
1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64871020
2-[(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine
CID 64871260
3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64871624
1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907745
1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 107310541
3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane
CID 107056288
3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870220

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane (CID 64871029) is 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane is CCC1(C)CN(Cc2ccccc2Br)C(C)CCN1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The InChIKey is GZSCRFQAJIZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-4-16(3)12-19(13(2)9-10-18-16)11-14-7-5-6-8-15(14)17/h5-8,13,18H,4,9-12H2,1-3H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane has a molecular weight of 325.29 g/mol, XLogP of 3.80, 3 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-ethyl-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64871029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).