3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol

C12H18ClNO2 — CID 171862449

IUPAC3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol
SMILESCCNCc1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C12H18ClNO2/c1-2-14-8-9-4-3-5-10(6-9)12(16)11(15)7-13/h3-6,11-12,14-16H,2,7-8H2,1H3
InChIKeyGJNMIINGVDQBIT-UHFFFAOYSA-N
MW243.73 g/mol
LogP1.43
Rot. Bonds6

About 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol

3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol (PubChem CID 171862449) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol
PubChem CID171862449
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol
SMILESCCNCc1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C12H18ClNO2/c1-2-14-8-9-4-3-5-10(6-9)12(16)11(15)7-13/h3-6,11-12,14-16H,2,7-8H2,1H3
InChIKeyGJNMIINGVDQBIT-UHFFFAOYSA-N
XLogP1.43
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
CID 171862083
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
1-(3-anilinophenyl)-3-chloropropane-1,2-diol
CID 171863014
1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171889742
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
[3-(ethylaminomethyl)phenyl] hypochlorite
CID 163518139
N-[[3-(2,3-dimethylbutan-2-yl)phenyl]methyl]ethanamine
CID 166969949
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol
CID 142673140
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol (CID 171862449) is 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol is CCNCc1cccc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol?
The InChIKey is GJNMIINGVDQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-2-14-8-9-4-3-5-10(6-9)12(16)11(15)7-13/h3-6,11-12,14-16H,2,7-8H2,1H3.
What are the key properties of 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol?
3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol has a molecular weight of 243.73 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171862449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).