6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane

C16H27N — CID 142198128

IUPAC6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
SMILESCC.CCCCc1cccc2c1CCNCC2
InChIInChI=1S/C14H21N.C2H6/c1-2-3-5-12-6-4-7-13-8-10-15-11-9-14(12)13;1-2/h4,6-7,15H,2-3,5,8-11H2,1H3;1-2H3
InChIKeyWKSQKCFDJWMZLJ-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.74
Rot. Bonds3

About 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane

6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane (PubChem CID 142198128) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane.

Molecular Properties

Compound Name6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
PubChem CID142198128
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
SMILESCC.CCCCc1cccc2c1CCNCC2
InChIInChI=1S/C14H21N.C2H6/c1-2-3-5-12-6-4-7-13-8-10-15-11-9-14(12)13;1-2/h4,6-7,15H,2-3,5,8-11H2,1H3;1-2H3
InChIKeyWKSQKCFDJWMZLJ-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
The IUPAC name of 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane (CID 142198128) is 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane.
What is the SMILES notation for 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
The canonical SMILES for 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane is CC.CCCCc1cccc2c1CCNCC2.
What is the InChIKey of 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
The InChIKey is WKSQKCFDJWMZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C2H6/c1-2-3-5-12-6-4-7-13-8-10-15-11-9-14(12)13;1-2/h4,6-7,15H,2-3,5,8-11H2,1H3;1-2H3.
What are the key properties of 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane has a molecular weight of 233.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane is sourced from PubChem (CID 142198128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).