1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol

C10H14BrNO2 — CID 171859705

IUPAC1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
SMILESCc1cc(C(O)C(O)CBr)ccc1N
InChIInChI=1S/C10H14BrNO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5,12H2,1H3
InChIKeyYYPNORLOQKPPSE-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.37
Rot. Bonds3

About 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol

1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol (PubChem CID 171859705) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
PubChem CID171859705
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
SMILESCc1cc(C(O)C(O)CBr)ccc1N
InChIInChI=1S/C10H14BrNO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5,12H2,1H3
InChIKeyYYPNORLOQKPPSE-UHFFFAOYSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
4-(4-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898897
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
CID 171859812
(R)-(4-amino-3-methylphenyl)-(3,4-dimethylphenyl)methanol
CID 100804122
1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol
CID 171860042
1-(4-amino-3-methylphenyl)butan-1-ol
CID 164664307
(4-amino-3-methylphenyl)-(4-propan-2-ylphenyl)methanol
CID 91678464
(1R)-1-(3-amino-4-methylphenyl)-2-bromoethanol
CID 59964195
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol (CID 171859705) is 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol is Cc1cc(C(O)C(O)CBr)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol?
The InChIKey is YYPNORLOQKPPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5,12H2,1H3.
What are the key properties of 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol?
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol has a molecular weight of 260.13 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171859705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).