3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine

C17H33N — CID 59036730

IUPAC3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine
SMILESCCCN1CC=CC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C17H33N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h9-10,14-15H,8,11-13H2,1-7H3
InChIKeyVRYPKJFQJYVYQH-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.59
Rot. Bonds2

About 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine

3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine (PubChem CID 59036730) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine
PubChem CID59036730
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine
SMILESCCCN1CC=CC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C17H33N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h9-10,14-15H,8,11-13H2,1-7H3
InChIKeyVRYPKJFQJYVYQH-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 13945554
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CID 10947963
(E)-N,N-dibutyl-5,5,7,7-tetramethyloct-2-en-1-amine
CID 11011888
(E)-N-butyl-5,5,7,7-tetramethyl-N-[(E)-5,5,7,7-tetramethyloct-2-enyl]oct-2-en-1-amine
CID 19839202
heptyl-dimethyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium iodide
CID 21502505
dimethyl-octyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium iodide
CID 21502540
(E)-N,N-diethyl-5,5,7,7-tetramethyloct-2-en-1-amine
CID 44604049
(2E,6E)-N,N-diethyl-9,9,11,11-tetramethyldodeca-2,6-dien-1-amine
CID 44604050
1-Di-n-butylamino-5,5,7,7-tetramethyl-2-octene
CID 53838469
N,N-bis(2-ethylhexyl)-3,7-dimethylocta-2,6-dien-1-amine
CID 54026446
N,N-dimethyl-1-(1,4,5,6-tetramethylcyclohex-2-en-1-yl)methanamine
CID 54420463
N-butyl-5,5,7,7-tetramethyl-N-(5,5,7,7-tetramethyloct-2-enyl)oct-2-en-1-amine
CID 54537679

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine (CID 59036730) is 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine is CCCN1CC=CC(C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
The InChIKey is VRYPKJFQJYVYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h9-10,14-15H,8,11-13H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine has a molecular weight of 251.46 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 59036730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).