N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen

C12H21NO — CID 178010614

IUPACN-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)OC1CC(NCC)C1.[H][H]
InChIInChI=1S/C12H19NO.H2/c1-4-7-11(5-2)14-12-8-10(9-12)13-6-3;/h4-5,7,10,12-13H,1-2,6,8-9H2,3H3;1H/b11-7+;
InChIKeyBMHJHPITFLLKIR-RVDQCCQOSA-N
MW195.31 g/mol
LogP2.65
Rot. Bonds6

About N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen

N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen (PubChem CID 178010614) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen.

Molecular Properties

Compound NameN-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen
PubChem CID178010614
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)OC1CC(NCC)C1.[H][H]
InChIInChI=1S/C12H19NO.H2/c1-4-7-11(5-2)14-12-8-10(9-12)13-6-3;/h4-5,7,10,12-13H,1-2,6,8-9H2,3H3;1H/b11-7+;
InChIKeyBMHJHPITFLLKIR-RVDQCCQOSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-hexa-1,3,5-trien-3-yloxycyclopentane
CID 123746501
4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-1-methylpiperidine
CID 142009560
trans-(3S,4S)-N-ethyl-3,4-dimethoxycyclopentan-1-amine
CID 166901731
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile
CID 156892578
N-ethyl-3-pentan-2-yloxycyclobutan-1-amine
CID 102988766
1-[4-[3-(ethylamino)cyclobutyl]oxyphenyl]propan-2-one;molecular hydrogen
CID 142407732
N-ethyl-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712214
(3-ethyl-5-methylcyclohexyl) prop-2-enoate
CID 89367928
N-ethyl-3-(2-propoxyethoxy)cyclobutan-1-amine
CID 66352909
[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycyclobutane
CID 178055171
N,3-diethyl-5-methylcyclohexan-1-amine;ethane
CID 144914242
N-ethyl-3-(3,3,3-trifluoropropoxy)cyclobutan-1-amine
CID 82959028

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen?
The IUPAC name of N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen (CID 178010614) is N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen.
What is the SMILES notation for N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen?
The canonical SMILES for N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen is C=C/C=C(\C=C)OC1CC(NCC)C1.[H][H].
What is the InChIKey of N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen?
The InChIKey is BMHJHPITFLLKIR-RVDQCCQOSA-N. The full InChI is InChI=1S/C12H19NO.H2/c1-4-7-11(5-2)14-12-8-10(9-12)13-6-3;/h4-5,7,10,12-13H,1-2,6,8-9H2,3H3;1H/b11-7+;.
What are the key properties of N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen?
N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen has a molecular weight of 195.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen is sourced from PubChem (CID 178010614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).