5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol

C14H23NO — CID 10331105

IUPAC5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol
SMILESCC(C)NCc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C14H23NO/c1-10(2)15-9-11-6-7-12(8-13(11)16)14(3,4)5/h6-8,10,15-16H,9H2,1-5H3
InChIKeyWKQADSCHFZURKD-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.19
Rot. Bonds3

About 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol

5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol (PubChem CID 10331105) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol
PubChem CID10331105
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol
SMILESCC(C)NCc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C14H23NO/c1-10(2)15-9-11-6-7-12(8-13(11)16)14(3,4)5/h6-8,10,15-16H,9H2,1-5H3
InChIKeyWKQADSCHFZURKD-UHFFFAOYSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol
CID 11779289
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 102754125
N-[(5-tert-butyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 65439011
4-tert-butyl-2-[(hydroxyamino)methyl]phenol
CID 117285539
4-tert-butyl-2-(propan-2-ylamino)phenol
CID 23106838
2-(ethylaminomethyl)-5-(trifluoromethyl)phenol
CID 82549994
2-tert-butyl-6-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19706004
2-[(hydroxyamino)methyl]-5-(trifluoromethyl)phenol
CID 117295401
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309
N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81049022
4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 115602892
4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol?
The IUPAC name of 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol (CID 10331105) is 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol.
What is the SMILES notation for 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol?
The canonical SMILES for 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol is CC(C)NCc1ccc(C(C)(C)C)cc1O.
What is the InChIKey of 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol?
The InChIKey is WKQADSCHFZURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-10(2)15-9-11-6-7-12(8-13(11)16)14(3,4)5/h6-8,10,15-16H,9H2,1-5H3.
What are the key properties of 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol?
5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol has a molecular weight of 221.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(propan-2-ylamino)methyl]phenol is sourced from PubChem (CID 10331105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).