1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane

C16H25BrN2 — CID 64943015

IUPAC1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane
SMILESCc1ccc(Br)cc1N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C16H25BrN2/c1-12-6-7-13(17)10-14(12)19-9-5-8-18-15(11-19)16(2,3)4/h6-7,10,15,18H,5,8-9,11H2,1-4H3
InChIKeyRQBZGZKTQSYMQD-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.97
Rot. Bonds1

About 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane

1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane (PubChem CID 64943015) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane
PubChem CID64943015
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane
SMILESCc1ccc(Br)cc1N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C16H25BrN2/c1-12-6-7-13(17)10-14(12)19-9-5-8-18-15(11-19)16(2,3)4/h6-7,10,15,18H,5,8-9,11H2,1-4H3
InChIKeyRQBZGZKTQSYMQD-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-(2,5-dimethylphenyl)-1,4-diazepane
CID 64941132
1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane
CID 65499489
1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane
CID 64945554
1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107640121
1-(5-bromo-2-methylphenyl)-1,4-diazepane
CID 64943208
3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane
CID 64943909
3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane
CID 64944939
1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine
CID 107579910
10-(5-bromo-2-methylphenyl)-6,10-diazaspiro[4.6]undecane
CID 64942821
1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107617304
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane
CID 79785795

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane (CID 64943015) is 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane is Cc1ccc(Br)cc1N1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane?
The InChIKey is RQBZGZKTQSYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-12-6-7-13(17)10-14(12)19-9-5-8-18-15(11-19)16(2,3)4/h6-7,10,15,18H,5,8-9,11H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane?
1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane has a molecular weight of 325.29 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane is sourced from PubChem (CID 64943015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).