3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane

C17H28N2 — CID 64870396

IUPAC3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
SMILESCC1CCNC(C)(C)CN1CCCc1ccccc1
InChIInChI=1S/C17H28N2/c1-15-11-12-18-17(2,3)14-19(15)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,18H,7,10-14H2,1-3H3
InChIKeyODHLGNXCBPZYEJ-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.08
Rot. Bonds4

About 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane

3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane (PubChem CID 64870396) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
PubChem CID64870396
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
SMILESCC1CCNC(C)(C)CN1CCCc1ccccc1
InChIInChI=1S/C17H28N2/c1-15-11-12-18-17(2,3)14-19(15)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,18H,7,10-14H2,1-3H3
InChIKeyODHLGNXCBPZYEJ-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane?
The IUPAC name of 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane (CID 64870396) is 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane.
What is the SMILES notation for 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane?
The canonical SMILES for 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane is CC1CCNC(C)(C)CN1CCCc1ccccc1.
What is the InChIKey of 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane?
The InChIKey is ODHLGNXCBPZYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-15-11-12-18-17(2,3)14-19(15)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,18H,7,10-14H2,1-3H3.
What are the key properties of 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane?
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane has a molecular weight of 260.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane is sourced from PubChem (CID 64870396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).