1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane

C18H30N2 — CID 96669887

IUPAC1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane
SMILESCc1ccc(C(C)C)cc1CCCN1CCCNCC1
InChIInChI=1S/C18H30N2/c1-15(2)17-8-7-16(3)18(14-17)6-4-11-20-12-5-9-19-10-13-20/h7-8,14-15,19H,4-6,9-13H2,1-3H3
InChIKeyCKLYKWOGXYHIMO-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.35
Rot. Bonds5

About 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane

1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane (PubChem CID 96669887) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane
PubChem CID96669887
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane
SMILESCc1ccc(C(C)C)cc1CCCN1CCCNCC1
InChIInChI=1S/C18H30N2/c1-15(2)17-8-7-16(3)18(14-17)6-4-11-20-12-5-9-19-10-13-20/h7-8,14-15,19H,4-6,9-13H2,1-3H3
InChIKeyCKLYKWOGXYHIMO-UHFFFAOYSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83931363
1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
CID 83941684
1,4,7-trimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 82502267
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane
CID 95468566
1-[3-(3-bromo-4-methylphenyl)propyl]piperazine
CID 82308190
1-[3-(2-bromo-4-methylphenyl)propyl]piperazine
CID 82308191
ethane;1-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine
CID 153405634

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane (CID 96669887) is 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane is Cc1ccc(C(C)C)cc1CCCN1CCCNCC1.
What is the InChIKey of 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane?
The InChIKey is CKLYKWOGXYHIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-15(2)17-8-7-16(3)18(14-17)6-4-11-20-12-5-9-19-10-13-20/h7-8,14-15,19H,4-6,9-13H2,1-3H3.
What are the key properties of 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane?
1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 96669887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).