2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride

C12H20ClNO — CID 171212407

IUPAC2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)CC(C)C)c(O)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-8(2)6-11(13)10-5-4-9(3)7-12(10)14;/h4-5,7-8,11,14H,6,13H2,1-3H3;1H/t11-;/m1./s1
InChIKeyONOGQVZMQDWSMV-RFVHGSKJSA-N
MW229.75 g/mol
LogP3.17
Rot. Bonds3

About 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride

2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride (PubChem CID 171212407) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
PubChem CID171212407
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)CC(C)C)c(O)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-8(2)6-11(13)10-5-4-9(3)7-12(10)14;/h4-5,7-8,11,14H,6,13H2,1-3H3;1H/t11-;/m1./s1
InChIKeyONOGQVZMQDWSMV-RFVHGSKJSA-N
XLogP3.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.17
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

2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine
CID 99737671
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-[(1S)-1-amino-2-methoxyethyl]-5-methylphenol
CID 55293424
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
CID 171217383

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride (CID 171212407) is 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride is Cc1ccc([C@H](N)CC(C)C)c(O)c1.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride?
The InChIKey is ONOGQVZMQDWSMV-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-8(2)6-11(13)10-5-4-9(3)7-12(10)14;/h4-5,7-8,11,14H,6,13H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride?
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171212407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).