2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol

C19H31NO — CID 82965233

IUPAC2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N2CCCC(C(C)(C)C)CC2)c(O)c1
InChIInChI=1S/C19H31NO/c1-14-8-9-17(18(21)13-14)15(2)20-11-6-7-16(10-12-20)19(3,4)5/h8-9,13,15-16,21H,6-7,10-12H2,1-5H3
InChIKeyAXOMCVKXLFBELT-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.91
Rot. Bonds2

About 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol

2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol (PubChem CID 82965233) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
PubChem CID82965233
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N2CCCC(C(C)(C)C)CC2)c(O)c1
InChIInChI=1S/C19H31NO/c1-14-8-9-17(18(21)13-14)15(2)20-11-6-7-16(10-12-20)19(3,4)5/h8-9,13,15-16,21H,6-7,10-12H2,1-5H3
InChIKeyAXOMCVKXLFBELT-UHFFFAOYSA-N
XLogP4.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Meptazinol
CID 41049
Meptazinol Hydrochloride
CID 65483
Nap-226-90
CID 445892
1,4-Benzenediol, 2,5-bis((diethylamino)methyl)-
CID 94986
3-(1-Dimethylaminoethyl)phenol
CID 409441
Bis[(dimethylamino)methyl]phenol
CID 3018067
4-Tert-butyl-2,6-bis((dimethylamino)methyl)phenol
CID 223214
Picenadol
CID 6917663
3-(1-Hexyl-3,4-dimethyl-piperidin-4-yl)-phenol
CID 9905393
3-[3,4-Dimethyl-1-(4-methyl-pentyl)-piperidin-4-yl]-phenol
CID 9949227
3-[3,4-Dimethyl-1-(4-methyl-pent-4-enyl)-piperidin-4-yl]-phenol
CID 10356728
3-[(1R,5R)-8-[(4-tert-butylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 137645396

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol (CID 82965233) is 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol is Cc1ccc(C(C)N2CCCC(C(C)(C)C)CC2)c(O)c1.
What is the InChIKey of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol?
The InChIKey is AXOMCVKXLFBELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-14-8-9-17(18(21)13-14)15(2)20-11-6-7-16(10-12-20)19(3,4)5/h8-9,13,15-16,21H,6-7,10-12H2,1-5H3.
What are the key properties of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol?
2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol has a molecular weight of 289.46 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol is sourced from PubChem (CID 82965233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).