[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane

C18H27NO — CID 153350537

IUPAC[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane
SMILESC=C/C(=C(\C)OC(=C)CC)c1cccc(CN)c1.CC
InChIInChI=1S/C16H21NO.C2H6/c1-5-12(3)18-13(4)16(6-2)15-9-7-8-14(10-15)11-17;1-2/h6-10H,2-3,5,11,17H2,1,4H3;1-2H3/b16-13-;
InChIKeyLEQPQKKBRYGLDI-UNVLYCKESA-N
MW273.42 g/mol
LogP5.03
Rot. Bonds6

About [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane

[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane (PubChem CID 153350537) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane.

Molecular Properties

Compound Name[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane
PubChem CID153350537
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane
SMILESC=C/C(=C(\C)OC(=C)CC)c1cccc(CN)c1.CC
InChIInChI=1S/C16H21NO.C2H6/c1-5-12(3)18-13(4)16(6-2)15-9-7-8-14(10-15)11-17;1-2/h6-10H,2-3,5,11,17H2,1,4H3;1-2H3/b16-13-;
InChIKeyLEQPQKKBRYGLDI-UNVLYCKESA-N
XLogP5.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.03
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

(2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol
CID 139576281
ethyl 3-(aminomethyl)benzoate
CID 15079215
[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]methanamine
CID 130564880
ethenyl 3-(aminomethyl)-N-methylbenzenecarboximidothioate
CID 144862390
[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine
CID 143940140
[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine
CID 90978816
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
1-buta-1,3-dien-2-yl-3-propylbenzene
CID 140596687
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663
[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine
CID 143940090

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane?
The IUPAC name of [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane (CID 153350537) is [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane.
What is the SMILES notation for [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane?
The canonical SMILES for [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane is C=C/C(=C(\C)OC(=C)CC)c1cccc(CN)c1.CC.
What is the InChIKey of [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane?
The InChIKey is LEQPQKKBRYGLDI-UNVLYCKESA-N. The full InChI is InChI=1S/C16H21NO.C2H6/c1-5-12(3)18-13(4)16(6-2)15-9-7-8-14(10-15)11-17;1-2/h6-10H,2-3,5,11,17H2,1,4H3;1-2H3/b16-13-;.
What are the key properties of [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane?
[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane has a molecular weight of 273.42 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane is sourced from PubChem (CID 153350537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).