1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane

C15H24N2 — CID 64943324

IUPAC1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane
SMILESCc1ccc(N2CCCNC(C(C)C)C2)cc1
InChIInChI=1S/C15H24N2/c1-12(2)15-11-17(10-4-9-16-15)14-7-5-13(3)6-8-14/h5-8,12,15-16H,4,9-11H2,1-3H3
InChIKeyBBTGFFSABPIWON-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.82
Rot. Bonds2

About 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane

1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 64943324) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane
PubChem CID64943324
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane
SMILESCc1ccc(N2CCCNC(C(C)C)C2)cc1
InChIInChI=1S/C15H24N2/c1-12(2)15-11-17(10-4-9-16-15)14-7-5-13(3)6-8-14/h5-8,12,15-16H,4,9-11H2,1-3H3
InChIKeyBBTGFFSABPIWON-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64941897
1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
CID 64941914
1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944968
3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 64925755
N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline
CID 64953597
3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 64940918
1-(2,4-dibromophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944805
1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane
CID 79771327
1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
CID 107617323
3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943487
3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]piperazine
CID 80505348
1-(3,4-diethoxyphenyl)-3-propan-2-ylpiperazine
CID 64920411

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane (CID 64943324) is 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane is Cc1ccc(N2CCCNC(C(C)C)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is BBTGFFSABPIWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-12(2)15-11-17(10-4-9-16-15)14-7-5-13(3)6-8-14/h5-8,12,15-16H,4,9-11H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane?
1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 232.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64943324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).