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

C16H27N — CID 176701513

IUPAC8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)NCCCC2
InChIInChI=1S/C14H21N.C2H6/c1-14(2,3)12-8-7-11-6-4-5-9-15-13(11)10-12;1-2/h7-8,10,15H,4-6,9H2,1-3H3;1-2H3
InChIKeyUSHIKTOZABQSMB-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.76
Rot. Bonds

About 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane

8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane (PubChem CID 176701513) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane.

Molecular Properties

Compound Name8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane
PubChem CID176701513
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)NCCCC2
InChIInChI=1S/C14H21N.C2H6/c1-14(2,3)12-8-7-11-6-4-5-9-15-13(11)10-12;1-2/h7-8,10,15H,4-6,9H2,1-3H3;1-2H3
InChIKeyUSHIKTOZABQSMB-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride
CID 71432328
7-(3-methylpentan-3-yl)-1,2,3,4-tetrahydroquinoline
CID 130242087
8-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine;molecular hydrogen
CID 143099737
ethane;7-methyl-1,2,3,4-tetrahydroquinoline
CID 142224426
2,3,4,5-tetrahydro-1H-1-benzazepin-8-amine
CID 18444221
6-[(4-tert-butylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 63967612
7-tert-butyl-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 82159104
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
4-tert-butyl-N-(8-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)benzamide
CID 146200111
N-methyl-2-(1,2,3,4-tetrahydroquinolin-6-yl)propan-2-amine
CID 116998112
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane?
The IUPAC name of 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane (CID 176701513) is 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane.
What is the SMILES notation for 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane?
The canonical SMILES for 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane is CC.CC(C)(C)c1ccc2c(c1)NCCCC2.
What is the InChIKey of 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane?
The InChIKey is USHIKTOZABQSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C2H6/c1-14(2,3)12-8-7-11-6-4-5-9-15-13(11)10-12;1-2/h7-8,10,15H,4-6,9H2,1-3H3;1-2H3.
What are the key properties of 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane?
8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane has a molecular weight of 233.40 g/mol, XLogP of 4.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane is sourced from PubChem (CID 176701513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).