5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine

C18H23N — CID 176962091

IUPAC5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine
SMILESCCC(C)C1(C2=c3ccccc3=NCC=C2C)CC1
InChIInChI=1S/C18H23N/c1-4-14(3)18(10-11-18)17-13(2)9-12-19-16-8-6-5-7-15(16)17/h5-9,14H,4,10-12H2,1-3H3
InChIKeyMPBMJRVXMZVCJR-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.24
Rot. Bonds3

About 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine

5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine (PubChem CID 176962091) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine.

Molecular Properties

Compound Name5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine
PubChem CID176962091
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine
SMILESCCC(C)C1(C2=c3ccccc3=NCC=C2C)CC1
InChIInChI=1S/C18H23N/c1-4-14(3)18(10-11-18)17-13(2)9-12-19-16-8-6-5-7-15(16)17/h5-9,14H,4,10-12H2,1-3H3
InChIKeyMPBMJRVXMZVCJR-UHFFFAOYSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine?
The IUPAC name of 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine (CID 176962091) is 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine.
What is the SMILES notation for 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine?
The canonical SMILES for 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine is CCC(C)C1(C2=c3ccccc3=NCC=C2C)CC1.
What is the InChIKey of 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine?
The InChIKey is MPBMJRVXMZVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-4-14(3)18(10-11-18)17-13(2)9-12-19-16-8-6-5-7-15(16)17/h5-9,14H,4,10-12H2,1-3H3.
What are the key properties of 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine?
5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine has a molecular weight of 253.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butan-2-ylcyclopropyl)-4-methyl-2H-1-benzazepine is sourced from PubChem (CID 176962091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).