2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol

C18H27NO — CID 91460838

IUPAC2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol
SMILESC=C1CC=C(C)C=CC1CC1=CCCN(CCO)CC1
InChIInChI=1S/C18H27NO/c1-15-5-7-16(2)18(8-6-15)14-17-4-3-10-19(11-9-17)12-13-20/h4-6,8,18,20H,2-3,7,9-14H2,1H3
InChIKeySTFUIEFBUSPXQF-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.47
Rot. Bonds4

About 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol

2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol (PubChem CID 91460838) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol
PubChem CID91460838
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol
SMILESC=C1CC=C(C)C=CC1CC1=CCCN(CCO)CC1
InChIInChI=1S/C18H27NO/c1-15-5-7-16(2)18(8-6-15)14-17-4-3-10-19(11-9-17)12-13-20/h4-6,8,18,20H,2-3,7,9-14H2,1H3
InChIKeySTFUIEFBUSPXQF-UHFFFAOYSA-N
XLogP3.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol?
The IUPAC name of 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol (CID 91460838) is 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol is C=C1CC=C(C)C=CC1CC1=CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol?
The InChIKey is STFUIEFBUSPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-15-5-7-16(2)18(8-6-15)14-17-4-3-10-19(11-9-17)12-13-20/h4-6,8,18,20H,2-3,7,9-14H2,1H3.
What are the key properties of 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol?
2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol has a molecular weight of 273.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)methyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanol is sourced from PubChem (CID 91460838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).