1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane

C16H25BrN2 — CID 64870115

IUPAC1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2cccc(Br)c2)CCCN1
InChIInChI=1S/C16H25BrN2/c1-16(2,3)15-12-19(9-5-8-18-15)11-13-6-4-7-14(17)10-13/h4,6-7,10,15,18H,5,8-9,11-12H2,1-3H3
InChIKeyJIQVYCPLJCWYCT-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.66
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane

1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane (PubChem CID 64870115) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
PubChem CID64870115
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2cccc(Br)c2)CCCN1
InChIInChI=1S/C16H25BrN2/c1-16(2,3)15-12-19(9-5-8-18-15)11-13-6-4-7-14(17)10-13/h4,6-7,10,15,18H,5,8-9,11-12H2,1-3H3
InChIKeyJIQVYCPLJCWYCT-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859026
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870509
1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64869722
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 64869919
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 64870113
(2S,6R)-4-[(3-bromophenyl)methyl]-2,6-dimethylmorpholine
CID 779466
1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane
CID 64943015
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
3-ethyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64871903

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane (CID 64870115) is 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane is CC(C)(C)C1CN(Cc2cccc(Br)c2)CCCN1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane?
The InChIKey is JIQVYCPLJCWYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-16(2,3)15-12-19(9-5-8-18-15)11-13-6-4-7-14(17)10-13/h4,6-7,10,15,18H,5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane?
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane has a molecular weight of 325.29 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane is sourced from PubChem (CID 64870115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).