[4-(aminomethyl)-2-chlorophenyl] acetate

C9H10ClNO2 — CID 174881739

IUPAC[4-(aminomethyl)-2-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(CN)cc1Cl
InChIInChI=1S/C9H10ClNO2/c1-6(12)13-9-3-2-7(5-11)4-8(9)10/h2-4H,5,11H2,1H3
InChIKeyPYLFBXICKCKYDQ-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.72
Rot. Bonds2

About [4-(aminomethyl)-2-chlorophenyl] acetate

[4-(aminomethyl)-2-chlorophenyl] acetate (PubChem CID 174881739) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is [4-(aminomethyl)-2-chlorophenyl] acetate.

Molecular Properties

Compound Name[4-(aminomethyl)-2-chlorophenyl] acetate
PubChem CID174881739
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name[4-(aminomethyl)-2-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(CN)cc1Cl
InChIInChI=1S/C9H10ClNO2/c1-6(12)13-9-3-2-7(5-11)4-8(9)10/h2-4H,5,11H2,1H3
InChIKeyPYLFBXICKCKYDQ-UHFFFAOYSA-N
XLogP1.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)-2,6-dichlorophenyl] acetate
CID 174895620
[5-(aminomethyl)-2-fluorophenyl] acetate
CID 174670603
2-[4-(aminomethyl)-2-chlorophenoxy]-N-methylpropanamide
CID 61389158
(2-chloro-5-ethylphenyl) acetate
CID 142057542
2-[4-(aminomethyl)-2-chlorophenoxy]-N-propan-2-ylpropanamide
CID 54984073
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 61389168
[3-chloro-4-(1,2-oxazol-3-ylmethoxy)phenyl]methanamine
CID 117052559
[4-(4-bromo-2-chlorophenoxy)-3-chlorophenyl]methanamine
CID 63458084
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
[3-chloro-4-[(3,5-dimethylphenyl)methoxy]phenyl]methanamine
CID 54983856
[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
CID 46191172

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-chlorophenyl] acetate?
The IUPAC name of [4-(aminomethyl)-2-chlorophenyl] acetate (CID 174881739) is [4-(aminomethyl)-2-chlorophenyl] acetate.
What is the SMILES notation for [4-(aminomethyl)-2-chlorophenyl] acetate?
The canonical SMILES for [4-(aminomethyl)-2-chlorophenyl] acetate is CC(=O)Oc1ccc(CN)cc1Cl.
What is the InChIKey of [4-(aminomethyl)-2-chlorophenyl] acetate?
The InChIKey is PYLFBXICKCKYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6(12)13-9-3-2-7(5-11)4-8(9)10/h2-4H,5,11H2,1H3.
What are the key properties of [4-(aminomethyl)-2-chlorophenyl] acetate?
[4-(aminomethyl)-2-chlorophenyl] acetate has a molecular weight of 199.64 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-chlorophenyl] acetate is sourced from PubChem (CID 174881739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).