(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol

C10H15NO2 — CID 163794645

IUPAC(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol
SMILESCc1ccc([C@H](N)CC(O)O)cc1
InChIInChI=1S/C10H15NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9-10,12-13H,6,11H2,1H3/t9-/m1/s1
InChIKeyMZSOBFKNBMBDTM-SECBINFHSA-N
MW181.23 g/mol
LogP0.70
Rot. Bonds3

About (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol

(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol (PubChem CID 163794645) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol
PubChem CID163794645
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol
SMILESCc1ccc([C@H](N)CC(O)O)cc1
InChIInChI=1S/C10H15NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9-10,12-13H,6,11H2,1H3/t9-/m1/s1
InChIKeyMZSOBFKNBMBDTM-SECBINFHSA-N
XLogP0.70
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
CID 131389625
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
amino-(4-methylphenyl)methanol
CID 70304176
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
5-amino-3-methyl-5-(4-methylphenyl)pentanamide
CID 62934157
1-(4-methylphenyl)-3-methylsulfanylpropan-1-amine
CID 105092577
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
3-amino-3-[4-(4-methylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170875108
2-(4-iodophenyl)-1-(4-methylphenyl)ethanamine
CID 65477285
3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
CID 86263009
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol?
The IUPAC name of (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol (CID 163794645) is (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol.
What is the SMILES notation for (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol?
The canonical SMILES for (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol is Cc1ccc([C@H](N)CC(O)O)cc1.
What is the InChIKey of (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol?
The InChIKey is MZSOBFKNBMBDTM-SECBINFHSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9-10,12-13H,6,11H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol?
(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol has a molecular weight of 181.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol is sourced from PubChem (CID 163794645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).