(1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen

C11H19NO — CID 143344145

IUPAC(1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen
SMILESC=C(OC)C1=CC=C([C@H](C)N)CC1.[H][H]
InChIInChI=1S/C11H17NO.H2/c1-8(12)10-4-6-11(7-5-10)9(2)13-3;/h4,6,8H,2,5,7,12H2,1,3H3;1H/t8-;/m0./s1
InChIKeyVHIQFCSOHLSKGR-QRPNPIFTSA-N
MW181.28 g/mol
LogP2.39
Rot. Bonds3

About (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen

(1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen (PubChem CID 143344145) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen.

Molecular Properties

Compound Name(1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen
PubChem CID143344145
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen
SMILESC=C(OC)C1=CC=C([C@H](C)N)CC1.[H][H]
InChIInChI=1S/C11H17NO.H2/c1-8(12)10-4-6-11(7-5-10)9(2)13-3;/h4,6,8H,2,5,7,12H2,1,3H3;1H/t8-;/m0./s1
InChIKeyVHIQFCSOHLSKGR-QRPNPIFTSA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen?
The IUPAC name of (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen (CID 143344145) is (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen.
What is the SMILES notation for (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen?
The canonical SMILES for (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen is C=C(OC)C1=CC=C([C@H](C)N)CC1.[H][H].
What is the InChIKey of (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen?
The InChIKey is VHIQFCSOHLSKGR-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H17NO.H2/c1-8(12)10-4-6-11(7-5-10)9(2)13-3;/h4,6,8H,2,5,7,12H2,1,3H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen?
(1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen has a molecular weight of 181.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen is sourced from PubChem (CID 143344145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).