1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane

C15H24N2 — CID 3830311

IUPAC1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCc1ccc(C)c(C(C)N2CCCNCC2)c1
InChIInChI=1S/C15H24N2/c1-12-5-6-13(2)15(11-12)14(3)17-9-4-7-16-8-10-17/h5-6,11,14,16H,4,7-10H2,1-3H3
InChIKeyVLEVZGCURMKSHX-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.66
Rot. Bonds2

About 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane

1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane (PubChem CID 3830311) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
PubChem CID3830311
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCc1ccc(C)c(C(C)N2CCCNCC2)c1
InChIInChI=1S/C15H24N2/c1-12-5-6-13(2)15(11-12)14(3)17-9-4-7-16-8-10-17/h5-6,11,14,16H,4,7-10H2,1-3H3
InChIKeyVLEVZGCURMKSHX-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine
CID 66201448
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4637236
1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 82302974
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
1-[(S)-cyclobutyl-(2,5-dimethylphenyl)methyl]piperazine
CID 95465787
1-[(1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178089
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(S)-cyclopentyl-(2,5-dimethylphenyl)methyl]piperazine;dihydrochloride
CID 171283985
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane (CID 3830311) is 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane is Cc1ccc(C)c(C(C)N2CCCNCC2)c1.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane?
The InChIKey is VLEVZGCURMKSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-12-5-6-13(2)15(11-12)14(3)17-9-4-7-16-8-10-17/h5-6,11,14,16H,4,7-10H2,1-3H3.
What are the key properties of 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane?
1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane has a molecular weight of 232.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 3830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).