3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate

C18H23NO2 — CID 154687185

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate
SMILESC=C/C=C(\C=C)C1CC(NC)C1.O=COc1ccccc1
InChIInChI=1S/C11H17N.C7H6O2/c1-4-6-9(5-2)10-7-11(8-10)12-3;8-6-9-7-4-2-1-3-5-7/h4-6,10-12H,1-2,7-8H2,3H3;1-6H/b9-6+;
InChIKeyKFWPOJJPAONERI-MLBSPLJJSA-N
MW285.39 g/mol
LogP3.50
Rot. Bonds6

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate

3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate (PubChem CID 154687185) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate
PubChem CID154687185
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate
SMILESC=C/C=C(\C=C)C1CC(NC)C1.O=COc1ccccc1
InChIInChI=1S/C11H17N.C7H6O2/c1-4-6-9(5-2)10-7-11(8-10)12-3;8-6-9-7-4-2-1-3-5-7/h4-6,10-12H,1-2,7-8H2,3H3;1-6H/b9-6+;
InChIKeyKFWPOJJPAONERI-MLBSPLJJSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

λ2-plumbane;phenyl formate
CID 174910364
phenyl formate;1-prop-2-enylaziridine
CID 173281167
[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene
CID 126606920
(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene
CID 145371649
[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane
CID 142446147
phenyl 4-formyloxybenzoate
CID 118686744
(3,5-dihydroxyphenyl) formate;phenol
CID 174915254
methyl 3-phenoxyprop-2-enoate
CID 74041310
bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene
CID 86604939
(3-formyloxyphenyl) formate
CID 18792339
phenoxybenzene;prop-2-enoic acid
CID 66735010
ethane;(3E)-3-phenoxyhexa-1,3,5-trien-2-ol
CID 143422244

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate (CID 154687185) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate is C=C/C=C(\C=C)C1CC(NC)C1.O=COc1ccccc1.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate?
The InChIKey is KFWPOJJPAONERI-MLBSPLJJSA-N. The full InChI is InChI=1S/C11H17N.C7H6O2/c1-4-6-9(5-2)10-7-11(8-10)12-3;8-6-9-7-4-2-1-3-5-7/h4-6,10-12H,1-2,7-8H2,3H3;1-6H/b9-6+;.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate?
3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate has a molecular weight of 285.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclobutan-1-amine;phenyl formate is sourced from PubChem (CID 154687185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).