1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol

C27H27NO — CID 126487276

IUPAC1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol
SMILESC=C/C=C(\C=C)C(C)(C)C#Cc1ccc(C#Cc2ccc(C(C)(N)O)cc2)cc1
InChIInChI=1S/C27H27NO/c1-6-8-24(7-2)26(3,4)20-19-23-13-11-21(12-14-23)9-10-22-15-17-25(18-16-22)27(5,28)29/h6-8,11-18,29H,1-2,28H2,3-5H3/b24-8+
InChIKeyZNUWIYXGCRPSRT-KTZMUZOWSA-N
MW381.52 g/mol
LogP4.89
Rot. Bonds4

About 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol

1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol (PubChem CID 126487276) has the molecular formula C27H27NO and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol.

Molecular Properties

Compound Name1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol
PubChem CID126487276
Molecular FormulaC27H27NO
Molecular Weight381.52 g/mol
Exact Mass381.21
IUPAC Name1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol
SMILESC=C/C=C(\C=C)C(C)(C)C#Cc1ccc(C#Cc2ccc(C(C)(N)O)cc2)cc1
InChIInChI=1S/C27H27NO/c1-6-8-24(7-2)26(3,4)20-19-23-13-11-21(12-14-23)9-10-22-15-17-25(18-16-22)27(5,28)29/h6-8,11-18,29H,1-2,28H2,3-5H3/b24-8+
InChIKeyZNUWIYXGCRPSRT-KTZMUZOWSA-N
XLogP4.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
1-amino-1-(4-chlorophenyl)ethanol
CID 23370677
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
O-[2-ethenyl-4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]hydroxylamine
CID 144957240
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
4-(1-amino-1-hydroxyethyl)benzoic acid
CID 118177730
4-[(2R)-2-aminobut-3-en-2-yl]benzonitrile
CID 131151168
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
CID 15679596
2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone
CID 90907505
N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline
CID 170058694
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003701

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol?
The IUPAC name of 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol (CID 126487276) is 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol.
What is the SMILES notation for 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol?
The canonical SMILES for 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol is C=C/C=C(\C=C)C(C)(C)C#Cc1ccc(C#Cc2ccc(C(C)(N)O)cc2)cc1.
What is the InChIKey of 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol?
The InChIKey is ZNUWIYXGCRPSRT-KTZMUZOWSA-N. The full InChI is InChI=1S/C27H27NO/c1-6-8-24(7-2)26(3,4)20-19-23-13-11-21(12-14-23)9-10-22-15-17-25(18-16-22)27(5,28)29/h6-8,11-18,29H,1-2,28H2,3-5H3/b24-8+.
What are the key properties of 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol?
1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol has a molecular weight of 381.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[4-[2-[4-[(4E)-4-ethenyl-3,3-dimethylhepta-4,6-dien-1-ynyl]phenyl]ethynyl]phenyl]ethanol is sourced from PubChem (CID 126487276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).