3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine

C16H26N2O — CID 89492663

IUPAC3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine
SMILESCC(C)(C)c1ccc(C2CNC2)cc1OCCCN
InChIInChI=1S/C16H26N2O/c1-16(2,3)14-6-5-12(13-10-18-11-13)9-15(14)19-8-4-7-17/h5-6,9,13,18H,4,7-8,10-11,17H2,1-3H3
InChIKeyNVUFGWWCSNMLLN-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.40
Rot. Bonds5

About 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine

3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine (PubChem CID 89492663) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine
PubChem CID89492663
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine
SMILESCC(C)(C)c1ccc(C2CNC2)cc1OCCCN
InChIInChI=1S/C16H26N2O/c1-16(2,3)14-6-5-12(13-10-18-11-13)9-15(14)19-8-4-7-17/h5-6,9,13,18H,4,7-8,10-11,17H2,1-3H3
InChIKeyNVUFGWWCSNMLLN-UHFFFAOYSA-N
XLogP2.40
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-tert-butyl-5-methylphenoxy)ethyl]azetidine
CID 107391583
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine
CID 89492673
3-(3-fluoro-4-methoxyphenyl)azetidine
CID 82280860
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
1-(3-butoxy-4-tert-butylphenyl)piperazine
CID 89492946
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
3-(3-butoxyphenyl)azetidine
CID 174622804
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
3-[(2-tert-butylphenoxy)methyl]azetidine
CID 59577199
3-[2-(2-fluoropropan-2-yl)phenoxy]propan-1-amine
CID 115027439
1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
CID 126571041

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine?
The IUPAC name of 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine (CID 89492663) is 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine.
What is the SMILES notation for 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine?
The canonical SMILES for 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine is CC(C)(C)c1ccc(C2CNC2)cc1OCCCN.
What is the InChIKey of 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine?
The InChIKey is NVUFGWWCSNMLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-16(2,3)14-6-5-12(13-10-18-11-13)9-15(14)19-8-4-7-17/h5-6,9,13,18H,4,7-8,10-11,17H2,1-3H3.
What are the key properties of 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine?
3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine has a molecular weight of 262.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azetidin-3-yl)-2-tert-butylphenoxy]propan-1-amine is sourced from PubChem (CID 89492663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).