N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine

C11H19NO — CID 145358744

IUPACN-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine
SMILESC=C/C=C(\C=C)OCCNC(C)C
InChIInChI=1S/C11H19NO/c1-5-7-11(6-2)13-9-8-12-10(3)4/h5-7,10,12H,1-2,8-9H2,3-4H3/b11-7+
InChIKeyNLAYDZJTSOPVIO-YRNVUSSQSA-N
MW181.28 g/mol
LogP2.26
Rot. Bonds7

About N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine

N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine (PubChem CID 145358744) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine
PubChem CID145358744
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC NameN-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine
SMILESC=C/C=C(\C=C)OCCNC(C)C
InChIInChI=1S/C11H19NO/c1-5-7-11(6-2)13-9-8-12-10(3)4/h5-7,10,12H,1-2,8-9H2,3-4H3/b11-7+
InChIKeyNLAYDZJTSOPVIO-YRNVUSSQSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
CID 178011507
2-buta-1,3-dien-2-yloxy-N-(2-buta-1,3-dien-2-yloxyethyl)ethanamine
CID 57764963
N-methyl-2-penta-2,4-dien-2-yloxyethanamine
CID 123747746
N-(2-hexa-2,4-dien-2-yloxyethyl)propan-1-amine
CID 123924894
N-[(6-methylidenepyran-2-yl)methyl]ethanamine
CID 129313632
(2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine
CID 130374195
6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3,4-dihydro-2H-1,4-oxazine
CID 132040108
(5Z,7Z,9Z,11Z,13Z)-3,4-dihydro-2H-cyclododeca[b][1,4]oxazine
CID 141518119
5,6-bis(ethenyl)-3,4-dihydro-2H-1,4-oxazine
CID 141973406
5,6-bis(ethenyl)-3,4-dihydro-2H-1,4-oxazine;ethane
CID 142875287
ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 142875398
6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 142875399

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine?
The IUPAC name of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine (CID 145358744) is N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine.
What is the SMILES notation for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine?
The canonical SMILES for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine is C=C/C=C(\C=C)OCCNC(C)C.
What is the InChIKey of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine?
The InChIKey is NLAYDZJTSOPVIO-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-7-11(6-2)13-9-8-12-10(3)4/h5-7,10,12H,1-2,8-9H2,3-4H3/b11-7+.
What are the key properties of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine?
N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine has a molecular weight of 181.28 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine is sourced from PubChem (CID 145358744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).