3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine

C14H19N3O — CID 115214300

IUPAC3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
SMILESNC1CC(CNCCc2ccc3ncoc3c2)C1
InChIInChI=1S/C14H19N3O/c15-12-5-11(6-12)8-16-4-3-10-1-2-13-14(7-10)18-9-17-13/h1-2,7,9,11-12,16H,3-6,8,15H2
InChIKeyAXTJWRZNDAVACP-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.70
Rot. Bonds5

About 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine

3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine (PubChem CID 115214300) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
PubChem CID115214300
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
SMILESNC1CC(CNCCc2ccc3ncoc3c2)C1
InChIInChI=1S/C14H19N3O/c15-12-5-11(6-12)8-16-4-3-10-1-2-13-14(7-10)18-9-17-13/h1-2,7,9,11-12,16H,3-6,8,15H2
InChIKeyAXTJWRZNDAVACP-UHFFFAOYSA-N
XLogP1.70
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
CID 115120857
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
CID 115245921
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210874
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214309
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251673
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
N-[2-(1,3-benzoxazol-6-yl)ethyl]cyclohexanecarboxamide
CID 110790911
1,3-benzoxazol-6-ylmethanamine
CID 55219292
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine?
The IUPAC name of 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine (CID 115214300) is 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine is NC1CC(CNCCc2ccc3ncoc3c2)C1.
What is the InChIKey of 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine?
The InChIKey is AXTJWRZNDAVACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-12-5-11(6-12)8-16-4-3-10-1-2-13-14(7-10)18-9-17-13/h1-2,7,9,11-12,16H,3-6,8,15H2.
What are the key properties of 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine?
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine has a molecular weight of 245.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine is sourced from PubChem (CID 115214300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).