1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol

C21H37NO — CID 143596732

IUPAC1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol
SMILESCCCCCC1=CC=C(CCCC(C)NCC(O)CC)CC=C1
InChIInChI=1S/C21H37NO/c1-4-6-7-11-19-13-9-14-20(16-15-19)12-8-10-18(3)22-17-21(23)5-2/h9,13,15-16,18,21-23H,4-8,10-12,14,17H2,1-3H3
InChIKeyYFKJZBAKKAAAMT-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.30
Rot. Bonds12

About 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol

1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol (PubChem CID 143596732) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol.

Molecular Properties

Compound Name1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol
PubChem CID143596732
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol
SMILESCCCCCC1=CC=C(CCCC(C)NCC(O)CC)CC=C1
InChIInChI=1S/C21H37NO/c1-4-6-7-11-19-13-9-14-20(16-15-19)12-8-10-18(3)22-17-21(23)5-2/h9,13,15-16,18,21-23H,4-8,10-12,14,17H2,1-3H3
InChIKeyYFKJZBAKKAAAMT-UHFFFAOYSA-N
XLogP5.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol with MolForge

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Related Compounds

(Z)-1-(Octadec-9-enylamino)propan-2-ol
CID 14818773
1-(Octadec-9-enylamino)propan-2-ol
CID 3023537
(E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol
CID 121392197
(E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol
CID 130336780
(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol
CID 130415405
(2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol
CID 130415407
(2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol
CID 140565323
ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol
CID 142065237
1-(Octadeca-9,12-dienylamino)propan-2-ol
CID 142667488
3-ethenyl-2-(methylamino)-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-ol
CID 143164390
ethane;4-methyl-2-(methylamino)-3-[(Z)-prop-1-enyl]cyclopent-3-en-1-ol
CID 143342945
1-Amino-3-[(3-ethenyl-4-ethylcyclopent-3-en-1-yl)amino]propan-2-ol;ethane
CID 145027155

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol?
The IUPAC name of 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol (CID 143596732) is 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol.
What is the SMILES notation for 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol?
The canonical SMILES for 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol is CCCCCC1=CC=C(CCCC(C)NCC(O)CC)CC=C1.
What is the InChIKey of 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol?
The InChIKey is YFKJZBAKKAAAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-4-6-7-11-19-13-9-14-20(16-15-19)12-8-10-18(3)22-17-21(23)5-2/h9,13,15-16,18,21-23H,4-8,10-12,14,17H2,1-3H3.
What are the key properties of 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol?
1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol has a molecular weight of 319.53 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-pentylcyclohepta-1,3,5-trien-1-yl)pentan-2-ylamino]butan-2-ol is sourced from PubChem (CID 143596732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).