3-tert-butyl-1-heptylazetidine

C14H29N — CID 157310046

IUPAC3-tert-butyl-1-heptylazetidine
SMILESCCCCCCCN1CC(C(C)(C)C)C1
InChIInChI=1S/C14H29N/c1-5-6-7-8-9-10-15-11-13(12-15)14(2,3)4/h13H,5-12H2,1-4H3
InChIKeyPYJWSTAGAXMWCZ-UHFFFAOYSA-N
MW211.39 g/mol
LogP3.93
Rot. Bonds6

About 3-tert-butyl-1-heptylazetidine

3-tert-butyl-1-heptylazetidine (PubChem CID 157310046) has the molecular formula C14H29N and a molecular weight of 211.39 g/mol. Its IUPAC name is 3-tert-butyl-1-heptylazetidine.

Molecular Properties

Compound Name3-tert-butyl-1-heptylazetidine
PubChem CID157310046
Molecular FormulaC14H29N
Molecular Weight211.39 g/mol
Exact Mass211.23
IUPAC Name3-tert-butyl-1-heptylazetidine
SMILESCCCCCCCN1CC(C(C)(C)C)C1
InChIInChI=1S/C14H29N/c1-5-6-7-8-9-10-15-11-13(12-15)14(2,3)4/h13H,5-12H2,1-4H3
InChIKeyPYJWSTAGAXMWCZ-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-propylazetidine
CID 134337419
5-(3-tert-butylazetidin-1-yl)pentan-1-ol
CID 107319643
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
3-tert-butyl-1-(3,3-dimethylbutyl)azetidine
CID 138460802
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
2,6-dimethyl-4-tritriacontylmorpholine
CID 150123657
1-[3-(3-tert-butylazetidin-1-yl)propyl]piperazine
CID 79677755
3-tert-butyl-1-(3-methylbutyl)azetidine
CID 164785382
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-octylaziridine
CID 544653
1,3,5-tri(hexacosyl)-1,3,5-triazinane
CID 175381685
(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-heptylazetidine?
The IUPAC name of 3-tert-butyl-1-heptylazetidine (CID 157310046) is 3-tert-butyl-1-heptylazetidine.
What is the SMILES notation for 3-tert-butyl-1-heptylazetidine?
The canonical SMILES for 3-tert-butyl-1-heptylazetidine is CCCCCCCN1CC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-heptylazetidine?
The InChIKey is PYJWSTAGAXMWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N/c1-5-6-7-8-9-10-15-11-13(12-15)14(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of 3-tert-butyl-1-heptylazetidine?
3-tert-butyl-1-heptylazetidine has a molecular weight of 211.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-heptylazetidine is sourced from PubChem (CID 157310046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).