3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol

C14H19NO — CID 143721727

IUPAC3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol
SMILESC/C=C\C=C/C(C)=C(/N)C1C=C(O)C=CC1
InChIInChI=1S/C14H19NO/c1-3-4-5-7-11(2)14(15)12-8-6-9-13(16)10-12/h3-7,9-10,12,16H,8,15H2,1-2H3/b4-3-,7-5-,14-11+
InChIKeyUTLCNXNBGYHRMD-CKQGQPMTSA-N
MW217.31 g/mol
LogP3.37
Rot. Bonds3

About 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol

3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol (PubChem CID 143721727) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol
PubChem CID143721727
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol
SMILESC/C=C\C=C/C(C)=C(/N)C1C=C(O)C=CC1
InChIInChI=1S/C14H19NO/c1-3-4-5-7-11(2)14(15)12-8-6-9-13(16)10-12/h3-7,9-10,12,16H,8,15H2,1-2H3/b4-3-,7-5-,14-11+
InChIKeyUTLCNXNBGYHRMD-CKQGQPMTSA-N
XLogP3.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol (CID 143721727) is 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol is C/C=C\C=C/C(C)=C(/N)C1C=C(O)C=CC1.
What is the InChIKey of 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is UTLCNXNBGYHRMD-CKQGQPMTSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-4-5-7-11(2)14(15)12-8-6-9-13(16)10-12/h3-7,9-10,12,16H,8,15H2,1-2H3/b4-3-,7-5-,14-11+.
What are the key properties of 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol?
3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 217.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z,5Z)-1-amino-2-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 143721727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).