ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine

C16H27N — CID 153340942

IUPACethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine
SMILESCC.CC(C)C1(C)C=CC2=C(C=N1)CCCC2
InChIInChI=1S/C14H21N.C2H6/c1-11(2)14(3)9-8-12-6-4-5-7-13(12)10-15-14;1-2/h8-11H,4-7H2,1-3H3;1-2H3
InChIKeyYKRLVJTUMPRVAH-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.94
Rot. Bonds1

About ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine

ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine (PubChem CID 153340942) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine.

Molecular Properties

Compound Nameethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine
PubChem CID153340942
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Nameethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine
SMILESCC.CC(C)C1(C)C=CC2=C(C=N1)CCCC2
InChIInChI=1S/C14H21N.C2H6/c1-11(2)14(3)9-8-12-6-4-5-7-13(12)10-15-14;1-2/h8-11H,4-7H2,1-3H3;1-2H3
InChIKeyYKRLVJTUMPRVAH-UHFFFAOYSA-N
XLogP4.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4-Dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene
CID 90685841
2,6-Dimethyl-2-propan-2-ylazepine
CID 91334591
(3E,4Z)-16-methyl-3-prop-2-enylidene-4-propylidene-9-azatetracyclo[9.9.0.02,7.014,20]icosa-1(11),2(7),5,8,12,14,17,19-octaene
CID 141860444
2,2-Dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine
CID 142268702
3-Methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine
CID 145149029
(2Z,4Z,6Z)-11-methyl-11-propan-2-yl-10-azabicyclo[6.5.0]trideca-1(8),2,4,6,9,12-hexaene
CID 145149108
5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine
CID 155002660
3,3-Dimethyl-6,7,8,9-tetrahydro-2-benzazepine
CID 156532592

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine?
The IUPAC name of ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine (CID 153340942) is ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine.
What is the SMILES notation for ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine?
The canonical SMILES for ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine is CC.CC(C)C1(C)C=CC2=C(C=N1)CCCC2.
What is the InChIKey of ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine?
The InChIKey is YKRLVJTUMPRVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C2H6/c1-11(2)14(3)9-8-12-6-4-5-7-13(12)10-15-14;1-2/h8-11H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine?
ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine has a molecular weight of 233.40 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine is sourced from PubChem (CID 153340942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).