1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane

C16H23BrN2 — CID 64871020

IUPAC1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1Cc1ccccc1Br
InChIInChI=1S/C16H23BrN2/c1-12-8-9-18-16(13-6-7-13)11-19(12)10-14-4-2-3-5-15(14)17/h2-5,12-13,16,18H,6-11H2,1H3
InChIKeyCVYSOIBFZDQVEC-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.41
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane

1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane (PubChem CID 64871020) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
PubChem CID64871020
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1Cc1ccccc1Br
InChIInChI=1S/C16H23BrN2/c1-12-8-9-18-16(13-6-7-13)11-19(12)10-14-4-2-3-5-15(14)17/h2-5,12-13,16,18H,6-11H2,1H3
InChIKeyCVYSOIBFZDQVEC-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-bromophenyl)methyl]-5-cyclopropyl-2-propylpiperazine
CID 64862217
1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64869863
3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64870444
1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870253
1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871625
5-cyclopropyl-2-methyl-1-(naphthalen-1-ylmethyl)piperazine
CID 64860475
1-[(2-bromophenyl)methyl]-5-ethyl-2-methylpiperazine
CID 64840935
1-[2-(3-cyclopropyl-7-methyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907669
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
CID 95243882
1-(cyclopentylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870248
3-cyclopropyl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
CID 65177699

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane (CID 64871020) is 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane is CC1CCNC(C2CC2)CN1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
The InChIKey is CVYSOIBFZDQVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-12-8-9-18-16(13-6-7-13)11-19(12)10-14-4-2-3-5-15(14)17/h2-5,12-13,16,18H,6-11H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-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-7-methyl-1,4-diazepane is sourced from PubChem (CID 64871020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).