3-[[3-(2-chloroethoxy)propylamino]methyl]phenol

C12H18ClNO2 — CID 106306226

IUPAC3-[[3-(2-chloroethoxy)propylamino]methyl]phenol
SMILESOc1cccc(CNCCCOCCCl)c1
InChIInChI=1S/C12H18ClNO2/c13-5-8-16-7-2-6-14-10-11-3-1-4-12(15)9-11/h1,3-4,9,14-15H,2,5-8,10H2
InChIKeyCMVQNFPTIDDKPP-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.13
Rot. Bonds8

About 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol

3-[[3-(2-chloroethoxy)propylamino]methyl]phenol (PubChem CID 106306226) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(2-chloroethoxy)propylamino]methyl]phenol
PubChem CID106306226
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-[[3-(2-chloroethoxy)propylamino]methyl]phenol
SMILESOc1cccc(CNCCCOCCCl)c1
InChIInChI=1S/C12H18ClNO2/c13-5-8-16-7-2-6-14-10-11-3-1-4-12(15)9-11/h1,3-4,9,14-15H,2,5-8,10H2
InChIKeyCMVQNFPTIDDKPP-UHFFFAOYSA-N
XLogP2.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2-chloroethoxy)propylamino]methyl]phenol
CID 106306165
3-[3-(benzylamino)propoxymethyl]phenol
CID 114782855
3-[(3-cyclopropylpropylamino)methyl]phenol
CID 115639607
3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268
3-[(4-methylpentylamino)methyl]phenol
CID 60744251
3-(propylaminomethyl)phenol
CID 10725714
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
3-[[2-(ethylamino)ethylamino]methyl]phenol
CID 83962894
3-[[(5-hydroxy-5-methylhexyl)amino]methyl]phenol
CID 23439773
N-[(3-chlorophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17293862
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
3-(2-chloroethoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 106306185

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol?
The IUPAC name of 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol (CID 106306226) is 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol.
What is the SMILES notation for 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol?
The canonical SMILES for 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol is Oc1cccc(CNCCCOCCCl)c1.
What is the InChIKey of 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol?
The InChIKey is CMVQNFPTIDDKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c13-5-8-16-7-2-6-14-10-11-3-1-4-12(15)9-11/h1,3-4,9,14-15H,2,5-8,10H2.
What are the key properties of 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol?
3-[[3-(2-chloroethoxy)propylamino]methyl]phenol has a molecular weight of 243.73 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chloroethoxy)propylamino]methyl]phenol is sourced from PubChem (CID 106306226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).