3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine

C16H16ClNO — CID 123531845

IUPAC3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine
SMILESCC1=C=CC=C(COC2C=CC=C(Cl)C=C2)C=C1N
InChIInChI=1S/C16H16ClNO/c1-12-4-2-5-13(10-16(12)18)11-19-15-7-3-6-14(17)8-9-15/h2-3,5-10,15H,11,18H2,1H3
InChIKeyFFFDCUNHUHRZAC-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.50
Rot. Bonds3

About 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine

3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine (PubChem CID 123531845) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine.

Molecular Properties

Compound Name3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine
PubChem CID123531845
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine
SMILESCC1=C=CC=C(COC2C=CC=C(Cl)C=C2)C=C1N
InChIInChI=1S/C16H16ClNO/c1-12-4-2-5-13(10-16(12)18)11-19-15-7-3-6-14(17)8-9-15/h2-3,5-10,15H,11,18H2,1H3
InChIKeyFFFDCUNHUHRZAC-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine?
The IUPAC name of 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine (CID 123531845) is 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine.
What is the SMILES notation for 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine?
The canonical SMILES for 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine is CC1=C=CC=C(COC2C=CC=C(Cl)C=C2)C=C1N.
What is the InChIKey of 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine?
The InChIKey is FFFDCUNHUHRZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-12-4-2-5-13(10-16(12)18)11-19-15-7-3-6-14(17)8-9-15/h2-3,5-10,15H,11,18H2,1H3.
What are the key properties of 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine?
3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine has a molecular weight of 273.76 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine is sourced from PubChem (CID 123531845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).