1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane

C18H21BrN2 — CID 64944364

IUPAC1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCC1(c2ccccc2)CN(c2ccc(Br)cc2)CCCN1
InChIInChI=1S/C18H21BrN2/c1-18(15-6-3-2-4-7-15)14-21(13-5-12-20-18)17-10-8-16(19)9-11-17/h2-4,6-11,20H,5,12-14H2,1H3
InChIKeyYWDNYKGFGQKOIX-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.16
Rot. Bonds2

About 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane

1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane (PubChem CID 64944364) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane
PubChem CID64944364
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCC1(c2ccccc2)CN(c2ccc(Br)cc2)CCCN1
InChIInChI=1S/C18H21BrN2/c1-18(15-6-3-2-4-7-15)14-21(13-5-12-20-18)17-10-8-16(19)9-11-17/h2-4,6-11,20H,5,12-14H2,1H3
InChIKeyYWDNYKGFGQKOIX-UHFFFAOYSA-N
XLogP4.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromophenyl)-1-phenethyl-piperidin-4-amine
CID 52934003
N-benzyl-4-bromoaniline
CID 961575
4-bromo-N-(4-methylbenzyl)aniline
CID 292569
7-bromo-5-phenyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635762
US10233152, Example 33
CID 129279721
7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10561250
7-bromo-4-ethyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 156017642
4-bromo-N-(1-phenylbut-3-enyl)aniline
CID 478550
US10233152, Example 86
CID 129279704
7-bromo-4-methyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 68556930
7-bromo-4-methyl-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 44724766
7-bromo-5-phenyl-4-prop-2-enyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 156011250

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane (CID 64944364) is 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane is CC1(c2ccccc2)CN(c2ccc(Br)cc2)CCCN1.
What is the InChIKey of 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane?
The InChIKey is YWDNYKGFGQKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-18(15-6-3-2-4-7-15)14-21(13-5-12-20-18)17-10-8-16(19)9-11-17/h2-4,6-11,20H,5,12-14H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane?
1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane has a molecular weight of 345.28 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64944364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).