1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane

C16H23BrN2 — CID 64872279

IUPAC1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ccccc2Br)CCCN1
InChIInChI=1S/C16H23BrN2/c1-16(14-7-8-14)12-19(10-4-9-18-16)11-13-5-2-3-6-15(13)17/h2-3,5-6,14,18H,4,7-12H2,1H3
InChIKeyMGTANXQQPIQMTF-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.41
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane

1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane (PubChem CID 64872279) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
PubChem CID64872279
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ccccc2Br)CCCN1
InChIInChI=1S/C16H23BrN2/c1-16(14-7-8-14)12-19(10-4-9-18-16)11-13-5-2-3-6-15(13)17/h2-3,5-6,14,18H,4,7-12H2,1H3
InChIKeyMGTANXQQPIQMTF-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64871685
1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine
CID 65325766
3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64870693
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64871682
1-[(2-bromophenyl)methyl]-5-cyclopropyl-5-methyl-2-propan-2-ylpiperazine
CID 64877485
3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
CID 64869909
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane
CID 64872286
5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644972
3-cyclopropyl-1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-methylpiperazine
CID 64832099
3-cyclopropyl-1-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
CID 64950976
3-cyclopropyl-3-methyl-1-[(5-methylfuran-2-yl)methyl]piperazine
CID 64952174
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane (CID 64872279) is 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane is CC1(C2CC2)CN(Cc2ccccc2Br)CCCN1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
The InChIKey is MGTANXQQPIQMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-16(14-7-8-14)12-19(10-4-9-18-16)11-13-5-2-3-6-15(13)17/h2-3,5-6,14,18H,4,7-12H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane has a molecular weight of 323.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64872279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).