1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane

C17H27BrN2 — CID 65499489

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane
SMILESCc1cc(Br)cc(C)c1N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C17H27BrN2/c1-12-9-14(18)10-13(2)16(12)20-8-6-7-19-15(11-20)17(3,4)5/h9-10,15,19H,6-8,11H2,1-5H3
InChIKeyVXBUMOXYLQMHON-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.28
Rot. Bonds1

About 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane

1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane (PubChem CID 65499489) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane
PubChem CID65499489
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane
SMILESCc1cc(Br)cc(C)c1N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C17H27BrN2/c1-12-9-14(18)10-13(2)16(12)20-8-6-7-19-15(11-20)17(3,4)5/h9-10,15,19H,6-8,11H2,1-5H3
InChIKeyVXBUMOXYLQMHON-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzenemethanamine, 2-amino-5-bromo-N-cyclohexyl-N-ethyl-3-methyl-, dihydrochloride
CID 3043342
7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10561250
2',6'-Acetoxylidide, 4'-bromo-2-(dipropylamino)-
CID 28228
2',6'-Acetoxylidide, 4'-bromo-2-(dibutylamino)-
CID 28235
7-bromo-4-methyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 68556930
4-bromo-N-(2,2-difluoroethyl)-2,6-dimethylaniline
CID 60921488
1-(4-Bromo-2,6-dimethylphenyl)piperidin-3-amine
CID 65499870
7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine hydrochloride
CID 127263330
4-Bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline
CID 3043343
2-(Azepan-1-ylmethyl)-4-bromo-6-(trifluoromethyl)aniline
CID 20319177
4-Bromo-2-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)aniline
CID 20319200
7-bromo-5-(2-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 57732423

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane (CID 65499489) is 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane is Cc1cc(Br)cc(C)c1N1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane?
The InChIKey is VXBUMOXYLQMHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-12-9-14(18)10-13(2)16(12)20-8-6-7-19-15(11-20)17(3,4)5/h9-10,15,19H,6-8,11H2,1-5H3.
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane?
1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane has a molecular weight of 339.32 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane is sourced from PubChem (CID 65499489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).