6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane

C16H26N2 — CID 82479646

IUPAC6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCC(C)c1ccc(CC2(C)CNCCNC2)cc1
InChIInChI=1S/C16H26N2/c1-13(2)15-6-4-14(5-7-15)10-16(3)11-17-8-9-18-12-16/h4-7,13,17-18H,8-12H2,1-3H3
InChIKeyGCOKWXQTADHCBY-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.55
Rot. Bonds3

About 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane

6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane (PubChem CID 82479646) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
PubChem CID82479646
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCC(C)c1ccc(CC2(C)CNCCNC2)cc1
InChIInChI=1S/C16H26N2/c1-13(2)15-6-4-14(5-7-15)10-16(3)11-17-8-9-18-12-16/h4-7,13,17-18H,8-12H2,1-3H3
InChIKeyGCOKWXQTADHCBY-UHFFFAOYSA-N
XLogP2.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane (CID 82479646) is 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane is CC(C)c1ccc(CC2(C)CNCCNC2)cc1.
What is the InChIKey of 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The InChIKey is GCOKWXQTADHCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)15-6-4-14(5-7-15)10-16(3)11-17-8-9-18-12-16/h4-7,13,17-18H,8-12H2,1-3H3.
What are the key properties of 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 82479646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).