2-[(1S)-1-aminopropyl]-3,5-dimethylphenol

C11H17NO — CID 130840850

IUPAC2-[(1S)-1-aminopropyl]-3,5-dimethylphenol
SMILESCC[C@H](N)c1c(C)cc(C)cc1O
InChIInChI=1S/C11H17NO/c1-4-9(12)11-8(3)5-7(2)6-10(11)13/h5-6,9,13H,4,12H2,1-3H3/t9-/m0/s1
InChIKeyBCXQEAMIBGUEDK-VIFPVBQESA-N
MW179.26 g/mol
LogP2.42
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol

2-[(1S)-1-aminopropyl]-3,5-dimethylphenol (PubChem CID 130840850) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-3,5-dimethylphenol
PubChem CID130840850
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-[(1S)-1-aminopropyl]-3,5-dimethylphenol
SMILESCC[C@H](N)c1c(C)cc(C)cc1O
InChIInChI=1S/C11H17NO/c1-4-9(12)11-8(3)5-7(2)6-10(11)13/h5-6,9,13H,4,12H2,1-3H3/t9-/m0/s1
InChIKeyBCXQEAMIBGUEDK-VIFPVBQESA-N
XLogP2.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol
CID 55292448
2-(1-amino-2-methoxyethyl)-3,5-dimethylphenol
CID 130061720
2-[(1R)-1-aminoethyl]-3,5-dimethylphenol
CID 55276249
2-[(1R)-1-aminopropyl]-3-methylphenol
CID 130648593
2-(1-aminobutyl)-5-methylbenzene-1,3-diol
CID 55269868
2-[(R)-amino(cyclopropyl)methyl]-3,5-dimethylphenol
CID 130674108
N'-[2-amino-2-(2,4,6-trimethylphenyl)ethyl]-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 66808820
N'-butan-2-yl-N'-methyl-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 43272878
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
(1R)-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine;hydrochloride
CID 66517545
(1S,2R)-1-amino-3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-ol;hydrochloride
CID 171268351
(1S,2S)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 11289465

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol (CID 130840850) is 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol is CC[C@H](N)c1c(C)cc(C)cc1O.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol?
The InChIKey is BCXQEAMIBGUEDK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO/c1-4-9(12)11-8(3)5-7(2)6-10(11)13/h5-6,9,13H,4,12H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol?
2-[(1S)-1-aminopropyl]-3,5-dimethylphenol has a molecular weight of 179.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-3,5-dimethylphenol is sourced from PubChem (CID 130840850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).