2-(1-aminoethyl)-4-chloro-3-methylphenol

C9H12ClNO — CID 84660349

IUPAC2-(1-aminoethyl)-4-chloro-3-methylphenol
SMILESCc1c(Cl)ccc(O)c1C(C)N
InChIInChI=1S/C9H12ClNO/c1-5-7(10)3-4-8(12)9(5)6(2)11/h3-4,6,12H,11H2,1-2H3
InChIKeyFABJOSLSOIDHOF-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.37
Rot. Bonds1

About 2-(1-aminoethyl)-4-chloro-3-methylphenol

2-(1-aminoethyl)-4-chloro-3-methylphenol (PubChem CID 84660349) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-chloro-3-methylphenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-chloro-3-methylphenol
PubChem CID84660349
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name2-(1-aminoethyl)-4-chloro-3-methylphenol
SMILESCc1c(Cl)ccc(O)c1C(C)N
InChIInChI=1S/C9H12ClNO/c1-5-7(10)3-4-8(12)9(5)6(2)11/h3-4,6,12H,11H2,1-2H3
InChIKeyFABJOSLSOIDHOF-UHFFFAOYSA-N
XLogP2.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.37
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-(1-aminoethyl)-4-bromo-3-methylphenol
CID 84693263
2-(2-aminopropyl)-4-chloro-3-methylphenol
CID 117288922
3-amino-4-chloro-2-methylphenol
CID 22708831
6-[(1R,2R)-1-amino-2-hydroxypropyl]-3-chloro-2-methylphenol
CID 130656193
2-(1-aminoethyl)-3,4-difluorophenol
CID 84654585
1-(4,7-dichloro-2-methyl-1H-indol-3-yl)ethanamine
CID 83868295
2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol
CID 130804121
4-(1-aminoethyl)-2,3-dimethylphenol
CID 82266494
2-(1-aminoethyl)-4-bromo-3-fluorophenol
CID 84697321
4-chloro-2-methoxy-3-methylphenol
CID 124706065
3-butyl-4-chloro-2-propan-2-ylphenol
CID 118092044
1-(6-chloro-7-methyl-1H-indol-2-yl)ethanamine
CID 83868177

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-chloro-3-methylphenol?
The IUPAC name of 2-(1-aminoethyl)-4-chloro-3-methylphenol (CID 84660349) is 2-(1-aminoethyl)-4-chloro-3-methylphenol.
What is the SMILES notation for 2-(1-aminoethyl)-4-chloro-3-methylphenol?
The canonical SMILES for 2-(1-aminoethyl)-4-chloro-3-methylphenol is Cc1c(Cl)ccc(O)c1C(C)N.
What is the InChIKey of 2-(1-aminoethyl)-4-chloro-3-methylphenol?
The InChIKey is FABJOSLSOIDHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-5-7(10)3-4-8(12)9(5)6(2)11/h3-4,6,12H,11H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-4-chloro-3-methylphenol?
2-(1-aminoethyl)-4-chloro-3-methylphenol has a molecular weight of 185.65 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-chloro-3-methylphenol is sourced from PubChem (CID 84660349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).