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

C13H19BrN2 — CID 64859026

IUPAC1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1CN(Cc2cccc(Br)c2)CCCN1
InChIInChI=1S/C13H19BrN2/c1-11-9-16(7-3-6-15-11)10-12-4-2-5-13(14)8-12/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3
InChIKeyCPMGKQJLZSOJJL-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.63
Rot. Bonds2

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

1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 64859026) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID64859026
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1CN(Cc2cccc(Br)c2)CCCN1
InChIInChI=1S/C13H19BrN2/c1-11-9-16(7-3-6-15-11)10-12-4-2-5-13(14)8-12/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3
InChIKeyCPMGKQJLZSOJJL-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859199
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
(2S,6R)-4-[(3-bromophenyl)methyl]-2,6-dimethylmorpholine
CID 779466
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
CID 65491766
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
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-methyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane (CID 64859026) is 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane is CC1CN(Cc2cccc(Br)c2)CCCN1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is CPMGKQJLZSOJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-11-9-16(7-3-6-15-11)10-12-4-2-5-13(14)8-12/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane?
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 283.21 g/mol, XLogP of 2.63, 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-methyl-1,4-diazepane is sourced from PubChem (CID 64859026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).