4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol

C10H14ClNO2 — CID 117307437

IUPAC4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Cl)c1CC(C)N
InChIInChI=1S/C10H14ClNO2/c1-5-3-8(13)10(14)9(11)7(5)4-6(2)12/h3,6,13-14H,4,12H2,1-2H3
InChIKeyQBQCQZWQRUUPPX-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.95
Rot. Bonds2

About 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol

4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol (PubChem CID 117307437) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol
PubChem CID117307437
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Cl)c1CC(C)N
InChIInChI=1S/C10H14ClNO2/c1-5-3-8(13)10(14)9(11)7(5)4-6(2)12/h3,6,13-14H,4,12H2,1-2H3
InChIKeyQBQCQZWQRUUPPX-UHFFFAOYSA-N
XLogP1.95
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol 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

4-(2-aminopropyl)-2-chloro-3,5-dimethylphenol
CID 117304826
4-(2-aminopropyl)-2,3,5-trimethylphenol
CID 117111308
5-[(2R)-2-aminopropyl]-3-methylbenzene-1,2-diol
CID 89349116
2-(2-aminopropyl)-4-bromo-3,6-dimethylphenol
CID 117398502
1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine
CID 170864520
3-(2-aminopropyl)-4-chloro-5-fluoro-2-methoxyphenol
CID 117339610
3-(2-aminopropyl)-2-chloro-5-methylphenol
CID 117288920
2-(2-aminopropyl)-4-chloro-3-methylphenol
CID 117288922
2-(2-aminopropyl)-3-bromo-6-methylphenol
CID 117361743
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-2-amine
CID 117361507
1-(3-chloro-2,4,6-trifluorophenyl)propan-2-amine
CID 117320924
2-(2-aminopropyl)-5-chlorophenol
CID 83697150

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol?
The IUPAC name of 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol (CID 117307437) is 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol.
What is the SMILES notation for 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol?
The canonical SMILES for 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol is Cc1cc(O)c(O)c(Cl)c1CC(C)N.
What is the InChIKey of 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol?
The InChIKey is QBQCQZWQRUUPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2/c1-5-3-8(13)10(14)9(11)7(5)4-6(2)12/h3,6,13-14H,4,12H2,1-2H3.
What are the key properties of 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol?
4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol has a molecular weight of 215.68 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol is sourced from PubChem (CID 117307437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).