3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine

C12H26N2O — CID 90327586

IUPAC3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine
SMILESCCCCOC1CC(N)(CNC(C)C)C1
InChIInChI=1S/C12H26N2O/c1-4-5-6-15-11-7-12(13,8-11)9-14-10(2)3/h10-11,14H,4-9,13H2,1-3H3
InChIKeyQSIDSZCXDJANQJ-UHFFFAOYSA-N
MW214.35 g/mol
LogP1.66
Rot. Bonds7

About 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine

3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine (PubChem CID 90327586) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine
PubChem CID90327586
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine
SMILESCCCCOC1CC(N)(CNC(C)C)C1
InChIInChI=1S/C12H26N2O/c1-4-5-6-15-11-7-12(13,8-11)9-14-10(2)3/h10-11,14H,4-9,13H2,1-3H3
InChIKeyQSIDSZCXDJANQJ-UHFFFAOYSA-N
XLogP1.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine?
The IUPAC name of 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine (CID 90327586) is 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine is CCCCOC1CC(N)(CNC(C)C)C1.
What is the InChIKey of 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine?
The InChIKey is QSIDSZCXDJANQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-4-5-6-15-11-7-12(13,8-11)9-14-10(2)3/h10-11,14H,4-9,13H2,1-3H3.
What are the key properties of 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine?
3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine has a molecular weight of 214.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-[(propan-2-ylamino)methyl]cyclobutan-1-amine is sourced from PubChem (CID 90327586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).