3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol

C13H18ClNO3 — CID 112609889

IUPAC3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1c(Cl)cccc1CNC1CC1
InChIInChI=1S/C13H18ClNO3/c14-12-3-1-2-9(6-15-10-4-5-10)13(12)18-8-11(17)7-16/h1-3,10-11,15-17H,4-8H2
InChIKeyNCKCAYABUNSKBY-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.32
Rot. Bonds7

About 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol

3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol (PubChem CID 112609889) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
PubChem CID112609889
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1c(Cl)cccc1CNC1CC1
InChIInChI=1S/C13H18ClNO3/c14-12-3-1-2-9(6-15-10-4-5-10)13(12)18-8-11(17)7-16/h1-3,10-11,15-17H,4-8H2
InChIKeyNCKCAYABUNSKBY-UHFFFAOYSA-N
XLogP1.32
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol
CID 112609791
3-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]propane-1,2-diol
CID 112609987
3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]butan-2-ol
CID 112609944
1-(2-chloro-6-fluorophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 83050665
N-[[3-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 115953820
N-[[3-chloro-2-(2-methylidenebutoxy)phenyl]methyl]cyclopropanamine
CID 112609951
1-[2-chloro-6-(methylaminomethyl)phenoxy]-3-cyclopentylpropan-2-ol
CID 103156828
1-[2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-3-methoxypropan-2-ol
CID 63931067
2-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylacetamide
CID 112609936
N-carbamoyl-2-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]acetamide
CID 115953806
2-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 115953772
N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 115953760

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol (CID 112609889) is 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol is OCC(O)COc1c(Cl)cccc1CNC1CC1.
What is the InChIKey of 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol?
The InChIKey is NCKCAYABUNSKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c14-12-3-1-2-9(6-15-10-4-5-10)13(12)18-8-11(17)7-16/h1-3,10-11,15-17H,4-8H2.
What are the key properties of 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol?
3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol has a molecular weight of 271.74 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 112609889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).