[1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium

C16H23N2O+ — CID 149427220

IUPAC[1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium
SMILESCCC=[N+]=CC1(CN)CC(OCc2ccccc2)C1
InChIInChI=1S/C16H23N2O/c1-2-8-18-13-16(12-17)9-15(10-16)19-11-14-6-4-3-5-7-14/h3-8,13,15H,2,9-12,17H2,1H3/q+1
InChIKeyVGBXSMAUYCKMKB-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.93
Rot. Bonds6

About [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium

[1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium (PubChem CID 149427220) has the molecular formula C16H23N2O+ and a molecular weight of 259.37 g/mol. Its IUPAC name is [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium.

Molecular Properties

Compound Name[1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium
PubChem CID149427220
Molecular FormulaC16H23N2O+
Molecular Weight259.37 g/mol
Exact Mass259.18
IUPAC Name[1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium
SMILESCCC=[N+]=CC1(CN)CC(OCc2ccccc2)C1
InChIInChI=1S/C16H23N2O/c1-2-8-18-13-16(12-17)9-15(10-16)19-11-14-6-4-3-5-7-14/h3-8,13,15H,2,9-12,17H2,1H3/q+1
InChIKeyVGBXSMAUYCKMKB-UHFFFAOYSA-N
XLogP1.93
TPSA49.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-phenylmethoxycyclobutan-1-amine
CID 174783197
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
(1-amino-3-phenylmethoxycyclobutyl)methanol;hydrochloride
CID 121282495
1-phenyl-3-phenylmethoxycyclobutan-1-ol
CID 135138338
1-(aminomethyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 69471607
1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618
(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
2,2,6,6-tetramethyl-4-phenylmethoxy-1-[10-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)oxydecoxy]piperidine
CID 15170011
1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride
CID 10912129
1-(1,2,4-oxadiazol-3-yl)-3-phenylmethoxycyclobutan-1-amine;hydrochloride
CID 130455172

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium?
The IUPAC name of [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium (CID 149427220) is [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium.
What is the SMILES notation for [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium?
The canonical SMILES for [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium is CCC=[N+]=CC1(CN)CC(OCc2ccccc2)C1.
What is the InChIKey of [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium?
The InChIKey is VGBXSMAUYCKMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O/c1-2-8-18-13-16(12-17)9-15(10-16)19-11-14-6-4-3-5-7-14/h3-8,13,15H,2,9-12,17H2,1H3/q+1.
What are the key properties of [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium?
[1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium has a molecular weight of 259.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3-phenylmethoxycyclobutyl]methylidene-propylideneazanium is sourced from PubChem (CID 149427220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).