2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol

C15H21NO — CID 63325012

IUPAC2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC2CC=CCC2)c1
InChIInChI=1S/C15H21NO/c1-12-7-8-15(17)14(9-12)11-16-10-13-5-3-2-4-6-13/h2-3,7-9,13,16-17H,4-6,10-11H2,1H3
InChIKeyJADBWIGLYHXRFN-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.15
Rot. Bonds4

About 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol

2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol (PubChem CID 63325012) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol
PubChem CID63325012
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC2CC=CCC2)c1
InChIInChI=1S/C15H21NO/c1-12-7-8-15(17)14(9-12)11-16-10-13-5-3-2-4-6-13/h2-3,7-9,13,16-17H,4-6,10-11H2,1H3
InChIKeyJADBWIGLYHXRFN-UHFFFAOYSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenol
CID 63324621
2-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-4-methylphenol
CID 55203794
1-cyclohex-3-en-1-yl-N-[(5-methyl-2-pyridinyl)methyl]methanamine
CID 80709369
2-[(2-cyclopentylethylamino)methyl]-4-methylphenol
CID 63324647
1-cyclohex-3-en-1-yl-N-[(2-methyl-3-pyridinyl)methyl]methanamine;hydrochloride
CID 115611314
N-(cyclohex-3-en-1-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 55062661
1-cyclohex-3-en-1-yl-N-[(2-cyclopropylphenyl)methyl]methanamine
CID 79979311
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
2-[(cyclohex-2-en-1-ylamino)methyl]-4-methylphenol
CID 115693427
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
2-[(1R)-cyclohex-3-en-1-yl]-1-(4-methylphenyl)ethanone
CID 162401384
1-cyclohex-3-en-1-yl-N-[(1-methylindol-3-yl)methyl]methanamine
CID 107235576

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol?
The IUPAC name of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol (CID 63325012) is 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol is Cc1ccc(O)c(CNCC2CC=CCC2)c1.
What is the InChIKey of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol?
The InChIKey is JADBWIGLYHXRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-7-8-15(17)14(9-12)11-16-10-13-5-3-2-4-6-13/h2-3,7-9,13,16-17H,4-6,10-11H2,1H3.
What are the key properties of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol?
2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol has a molecular weight of 231.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol is sourced from PubChem (CID 63325012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).