3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane

C18H30N2 — CID 64869300

IUPAC3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
SMILESCCCC1CN(Cc2c(C)cc(C)cc2C)CCCN1
InChIInChI=1S/C18H30N2/c1-5-7-17-12-20(9-6-8-19-17)13-18-15(3)10-14(2)11-16(18)4/h10-11,17,19H,5-9,12-13H2,1-4H3
InChIKeyYOOCNUHPJZDDFL-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.58
Rot. Bonds4

About 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane

3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane (PubChem CID 64869300) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
PubChem CID64869300
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
SMILESCCCC1CN(Cc2c(C)cc(C)cc2C)CCCN1
InChIInChI=1S/C18H30N2/c1-5-7-17-12-20(9-6-8-19-17)13-18-15(3)10-14(2)11-16(18)4/h10-11,17,19H,5-9,12-13H2,1-4H3
InChIKeyYOOCNUHPJZDDFL-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 64950331
1,3-dipropyl-1,4-diazepane
CID 64870092
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070
1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
CID 64950183
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64871078
3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine
CID 80680558
1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
CID 64871472
2-propyl-1-[(2,4,6-trimethylphenyl)methyl]piperazine
CID 64832933
3-ethyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64871903
1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane
CID 64944956

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane (CID 64869300) is 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane is CCCC1CN(Cc2c(C)cc(C)cc2C)CCCN1.
What is the InChIKey of 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
The InChIKey is YOOCNUHPJZDDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-5-7-17-12-20(9-6-8-19-17)13-18-15(3)10-14(2)11-16(18)4/h10-11,17,19H,5-9,12-13H2,1-4H3.
What are the key properties of 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane?
3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64869300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).