(1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine

C12H19NO — CID 89290271

IUPAC(1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESC=C[C@H](NCCOC)C1C=CC=CC1
InChIInChI=1S/C12H19NO/c1-3-12(13-9-10-14-2)11-7-5-4-6-8-11/h3-7,11-13H,1,8-10H2,2H3/t11?,12-/m0/s1
InChIKeyAYILIHJGALZKHT-KIYNQFGBSA-N
MW193.29 g/mol
LogP1.91
Rot. Bonds6

About (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine

(1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine (PubChem CID 89290271) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine
PubChem CID89290271
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESC=C[C@H](NCCOC)C1C=CC=CC1
InChIInChI=1S/C12H19NO/c1-3-12(13-9-10-14-2)11-7-5-4-6-8-11/h3-7,11-13H,1,8-10H2,2H3/t11?,12-/m0/s1
InChIKeyAYILIHJGALZKHT-KIYNQFGBSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine (CID 89290271) is (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine is C=C[C@H](NCCOC)C1C=CC=CC1.
What is the InChIKey of (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine?
The InChIKey is AYILIHJGALZKHT-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-12(13-9-10-14-2)11-7-5-4-6-8-11/h3-7,11-13H,1,8-10H2,2H3/t11?,12-/m0/s1.
What are the key properties of (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine?
(1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine has a molecular weight of 193.29 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine is sourced from PubChem (CID 89290271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).