3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine

C9H18N2 — CID 66910915

IUPAC3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine
SMILESCC(C)N1C=CCCN(C)C1
InChIInChI=1S/C9H18N2/c1-9(2)11-7-5-4-6-10(3)8-11/h5,7,9H,4,6,8H2,1-3H3
InChIKeyMKTNEGHKCPSVBK-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.50
Rot. Bonds1

About 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine

3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine (PubChem CID 66910915) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine
PubChem CID66910915
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine
SMILESCC(C)N1C=CCCN(C)C1
InChIInChI=1S/C9H18N2/c1-9(2)11-7-5-4-6-10(3)8-11/h5,7,9H,4,6,8H2,1-3H3
InChIKeyMKTNEGHKCPSVBK-UHFFFAOYSA-N
XLogP1.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine?
The IUPAC name of 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine (CID 66910915) is 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine.
What is the SMILES notation for 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine?
The canonical SMILES for 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine is CC(C)N1C=CCCN(C)C1.
What is the InChIKey of 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine?
The InChIKey is MKTNEGHKCPSVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-9(2)11-7-5-4-6-10(3)8-11/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine?
3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine has a molecular weight of 154.26 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine is sourced from PubChem (CID 66910915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).