1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane

C14H28N2 — CID 79451068

IUPAC1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
SMILESCCC(C)N1CC(C)(C2CC2)NCCC1C
InChIInChI=1S/C14H28N2/c1-5-11(2)16-10-14(4,13-6-7-13)15-9-8-12(16)3/h11-13,15H,5-10H2,1-4H3
InChIKeyQPWWAOVSGRSTPO-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.64
Rot. Bonds3

About 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane

1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane (PubChem CID 79451068) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
PubChem CID79451068
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
SMILESCCC(C)N1CC(C)(C2CC2)NCCC1C
InChIInChI=1S/C14H28N2/c1-5-11(2)16-10-14(4,13-6-7-13)15-9-8-12(16)3/h11-13,15H,5-10H2,1-4H3
InChIKeyQPWWAOVSGRSTPO-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane (CID 79451068) is 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane is CCC(C)N1CC(C)(C2CC2)NCCC1C.
What is the InChIKey of 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
The InChIKey is QPWWAOVSGRSTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-5-11(2)16-10-14(4,13-6-7-13)15-9-8-12(16)3/h11-13,15H,5-10H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane has a molecular weight of 224.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-cyclopropyl-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 79451068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).