(1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine

C14H27NO — CID 167068196

IUPAC(1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine
SMILESCOCCN(C)[C@@H]1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H27NO/c1-14(2,3)12-6-8-13(9-7-12)15(4)10-11-16-5/h6,13H,7-11H2,1-5H3/t13-/m1/s1
InChIKeyZCMBZHANKROFMA-CYBMUJFWSA-N
MW225.38 g/mol
LogP3.09
Rot. Bonds4

About (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine

(1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine (PubChem CID 167068196) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine
PubChem CID167068196
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine
SMILESCOCCN(C)[C@@H]1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H27NO/c1-14(2,3)12-6-8-13(9-7-12)15(4)10-11-16-5/h6,13H,7-11H2,1-5H3/t13-/m1/s1
InChIKeyZCMBZHANKROFMA-CYBMUJFWSA-N
XLogP3.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine?
The IUPAC name of (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine (CID 167068196) is (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine.
What is the SMILES notation for (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine?
The canonical SMILES for (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine is COCCN(C)[C@@H]1CC=C(C(C)(C)C)CC1.
What is the InChIKey of (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine?
The InChIKey is ZCMBZHANKROFMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H27NO/c1-14(2,3)12-6-8-13(9-7-12)15(4)10-11-16-5/h6,13H,7-11H2,1-5H3/t13-/m1/s1.
What are the key properties of (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine?
(1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine has a molecular weight of 225.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohex-3-en-1-amine is sourced from PubChem (CID 167068196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).