2-[(cyclopropylmethylamino)methyl]-5-methylphenol

C12H17NO — CID 118725716

IUPAC2-[(cyclopropylmethylamino)methyl]-5-methylphenol
SMILESCc1ccc(CNCC2CC2)c(O)c1
InChIInChI=1S/C12H17NO/c1-9-2-5-11(12(14)6-9)8-13-7-10-3-4-10/h2,5-6,10,13-14H,3-4,7-8H2,1H3
InChIKeyHBBJITBPGHZWKK-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.20
Rot. Bonds4

About 2-[(cyclopropylmethylamino)methyl]-5-methylphenol

2-[(cyclopropylmethylamino)methyl]-5-methylphenol (PubChem CID 118725716) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[(cyclopropylmethylamino)methyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(cyclopropylmethylamino)methyl]-5-methylphenol
PubChem CID118725716
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-[(cyclopropylmethylamino)methyl]-5-methylphenol
SMILESCc1ccc(CNCC2CC2)c(O)c1
InChIInChI=1S/C12H17NO/c1-9-2-5-11(12(14)6-9)8-13-7-10-3-4-10/h2,5-6,10,13-14H,3-4,7-8H2,1H3
InChIKeyHBBJITBPGHZWKK-UHFFFAOYSA-N
XLogP2.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylmethylamino)methyl]-5-methylphenol?
The IUPAC name of 2-[(cyclopropylmethylamino)methyl]-5-methylphenol (CID 118725716) is 2-[(cyclopropylmethylamino)methyl]-5-methylphenol.
What is the SMILES notation for 2-[(cyclopropylmethylamino)methyl]-5-methylphenol?
The canonical SMILES for 2-[(cyclopropylmethylamino)methyl]-5-methylphenol is Cc1ccc(CNCC2CC2)c(O)c1.
What is the InChIKey of 2-[(cyclopropylmethylamino)methyl]-5-methylphenol?
The InChIKey is HBBJITBPGHZWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-2-5-11(12(14)6-9)8-13-7-10-3-4-10/h2,5-6,10,13-14H,3-4,7-8H2,1H3.
What are the key properties of 2-[(cyclopropylmethylamino)methyl]-5-methylphenol?
2-[(cyclopropylmethylamino)methyl]-5-methylphenol has a molecular weight of 191.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopropylmethylamino)methyl]-5-methylphenol is sourced from PubChem (CID 118725716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).