(1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine

C12H21NO — CID 174066033

IUPAC(1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine
SMILESCOCCC1C/C=C\C(C)/C=C\[C@@H]1N
InChIInChI=1S/C12H21NO/c1-10-4-3-5-11(8-9-14-2)12(13)7-6-10/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3/b4-3-,7-6-/t10?,11?,12-/m0/s1
InChIKeyHYQXMRLDPKWBAG-NEBRUDENSA-N
MW195.31 g/mol
LogP2.12
Rot. Bonds3

About (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine

(1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine (PubChem CID 174066033) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine.

Molecular Properties

Compound Name(1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine
PubChem CID174066033
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine
SMILESCOCCC1C/C=C\C(C)/C=C\[C@@H]1N
InChIInChI=1S/C12H21NO/c1-10-4-3-5-11(8-9-14-2)12(13)7-6-10/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3/b4-3-,7-6-/t10?,11?,12-/m0/s1
InChIKeyHYQXMRLDPKWBAG-NEBRUDENSA-N
XLogP2.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.12
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 (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine?
The IUPAC name of (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine (CID 174066033) is (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine.
What is the SMILES notation for (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine?
The canonical SMILES for (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine is COCCC1C/C=C\C(C)/C=C\[C@@H]1N.
What is the InChIKey of (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine?
The InChIKey is HYQXMRLDPKWBAG-NEBRUDENSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-4-3-5-11(8-9-14-2)12(13)7-6-10/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3/b4-3-,7-6-/t10?,11?,12-/m0/s1.
What are the key properties of (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine?
(1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5Z)-8-(2-methoxyethyl)-4-methylcycloocta-2,5-dien-1-amine is sourced from PubChem (CID 174066033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).