1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane

C15H22N2 — CID 166880014

IUPAC1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
SMILESC=Cc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C15H22N2/c1-3-14-5-7-15(8-6-14)13-17-10-4-9-16(2)11-12-17/h3,5-8H,1,4,9-13H2,2H3
InChIKeyUEIRQFAJZNBSAV-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.47
Rot. Bonds3

About 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane

1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 166880014) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID166880014
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
SMILESC=Cc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C15H22N2/c1-3-14-5-7-15(8-6-14)13-17-10-4-9-16(2)11-12-17/h3,5-8H,1,4,9-13H2,2H3
InChIKeyUEIRQFAJZNBSAV-UHFFFAOYSA-N
XLogP2.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
1-methyl-4-[[4-[(E)-prop-1-enyl]phenyl]methyl]piperazine
CID 20736265
1-[2-(4-ethenylphenyl)ethyl]azetidine
CID 174663360
1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
CID 86599629
1-[(4-ethenylphenyl)methyl]-4-methylpiperidine
CID 89299852
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene
CID 10592792
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea
CID 168533820
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane (CID 166880014) is 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane is C=Cc1ccc(CN2CCCN(C)CC2)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is UEIRQFAJZNBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-3-14-5-7-15(8-6-14)13-17-10-4-9-16(2)11-12-17/h3,5-8H,1,4,9-13H2,2H3.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane?
1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 230.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 166880014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).