(3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine

C13H17NO — CID 138509244

IUPAC(3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine
SMILESC/C1=C/C=C\COC2=CC=C(N)CC2C1
InChIInChI=1S/C13H17NO/c1-10-4-2-3-7-15-13-6-5-12(14)9-11(13)8-10/h2-6,11H,7-9,14H2,1H3/b3-2-,10-4-
InChIKeyWHPCKYGYPQODLV-AHYMPWADSA-N
MW203.28 g/mol
LogP2.66
Rot. Bonds

About (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine

(3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine (PubChem CID 138509244) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine.

Molecular Properties

Compound Name(3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine
PubChem CID138509244
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine
SMILESC/C1=C/C=C\COC2=CC=C(N)CC2C1
InChIInChI=1S/C13H17NO/c1-10-4-2-3-7-15-13-6-5-12(14)9-11(13)8-10/h2-6,11H,7-9,14H2,1H3/b3-2-,10-4-
InChIKeyWHPCKYGYPQODLV-AHYMPWADSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine?
The IUPAC name of (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine (CID 138509244) is (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine.
What is the SMILES notation for (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine?
The canonical SMILES for (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine is C/C1=C/C=C\COC2=CC=C(N)CC2C1.
What is the InChIKey of (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine?
The InChIKey is WHPCKYGYPQODLV-AHYMPWADSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-4-2-3-7-15-13-6-5-12(14)9-11(13)8-10/h2-6,11H,7-9,14H2,1H3/b3-2-,10-4-.
What are the key properties of (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine?
(3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine has a molecular weight of 203.28 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-methyl-2,7,7a,8-tetrahydro-1-benzoxonin-9-amine is sourced from PubChem (CID 138509244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).