2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol

C20H29NO — CID 155575319

IUPAC2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol
SMILESCCCCCc1ccc(C2C=C(C)CCC2)c(O)c1C1CN1
InChIInChI=1S/C20H29NO/c1-3-4-5-8-15-10-11-17(16-9-6-7-14(2)12-16)20(22)19(15)18-13-21-18/h10-12,16,18,21-22H,3-9,13H2,1-2H3
InChIKeyIBMBSECUOBGKFM-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.98
Rot. Bonds6

About 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol

2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol (PubChem CID 155575319) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol.

Molecular Properties

Compound Name2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol
PubChem CID155575319
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol
SMILESCCCCCc1ccc(C2C=C(C)CCC2)c(O)c1C1CN1
InChIInChI=1S/C20H29NO/c1-3-4-5-8-15-10-11-17(16-9-6-7-14(2)12-16)20(22)19(15)18-13-21-18/h10-12,16,18,21-22H,3-9,13H2,1-2H3
InChIKeyIBMBSECUOBGKFM-UHFFFAOYSA-N
XLogP4.98
TPSA42.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene
CID 155576093
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575473
CID 164591569
CID 164591569
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
CID 155575356
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol?
The IUPAC name of 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol (CID 155575319) is 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol.
What is the SMILES notation for 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol?
The canonical SMILES for 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol is CCCCCc1ccc(C2C=C(C)CCC2)c(O)c1C1CN1.
What is the InChIKey of 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol?
The InChIKey is IBMBSECUOBGKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-3-4-5-8-15-10-11-17(16-9-6-7-14(2)12-16)20(22)19(15)18-13-21-18/h10-12,16,18,21-22H,3-9,13H2,1-2H3.
What are the key properties of 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol?
2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol has a molecular weight of 299.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol is sourced from PubChem (CID 155575319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).