2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride

C11H18ClNO — CID 21430763

IUPAC2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride
SMILESCCC(C)c1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C11H17NO.ClH/c1-3-8(2)9-4-5-11(13)10(6-9)7-12;/h4-6,8,13H,3,7,12H2,1-2H3;1H
InChIKeySTEQSLKYLSPQEL-UHFFFAOYSA-N
MW215.72 g/mol
LogP2.79
Rot. Bonds3

About 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride

2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride (PubChem CID 21430763) has the molecular formula C11H18ClNO and a molecular weight of 215.72 g/mol. Its IUPAC name is 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride
PubChem CID21430763
Molecular FormulaC11H18ClNO
Molecular Weight215.72 g/mol
Exact Mass215.11
IUPAC Name2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride
SMILESCCC(C)c1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C11H17NO.ClH/c1-3-8(2)9-4-5-11(13)10(6-9)7-12;/h4-6,8,13H,3,7,12H2,1-2H3;1H
InChIKeySTEQSLKYLSPQEL-UHFFFAOYSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.72
LogP ≤ 52.79
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

4-butan-2-yl-2-(methoxymethyl)phenol;ethane
CID 145144521
2-(aminomethyl)-4-heptan-3-ylphenol
CID 174826820
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
5-butan-2-yl-2-(4-butan-2-ylphenyl)phenol
CID 141260416
bis(4-amino-2-(aminomethyl)phenol);dihydrochloride
CID 91620372
4-amino-2-(aminomethyl)phenol;dihydrochloride
CID 5463812
2-(aminomethyl)-4-propylphenol
CID 12652118
4-butan-2-yl-2-hydroxybenzaldehyde
CID 10236044
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride (CID 21430763) is 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride is CCC(C)c1ccc(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride?
The InChIKey is STEQSLKYLSPQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.ClH/c1-3-8(2)9-4-5-11(13)10(6-9)7-12;/h4-6,8,13H,3,7,12H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride?
2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride has a molecular weight of 215.72 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride is sourced from PubChem (CID 21430763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).