4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol

C15H22ClNO3 — CID 104664940

IUPAC4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol
SMILESCOc1cc(Cl)cc(CNC2CC2)c1OCCC(C)O
InChIInChI=1S/C15H22ClNO3/c1-10(18)5-6-20-15-11(9-17-13-3-4-13)7-12(16)8-14(15)19-2/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyJGVGQPMSHLYJNY-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.75
Rot. Bonds8

About 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol

4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol (PubChem CID 104664940) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol.

Molecular Properties

Compound Name4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol
PubChem CID104664940
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol
SMILESCOc1cc(Cl)cc(CNC2CC2)c1OCCC(C)O
InChIInChI=1S/C15H22ClNO3/c1-10(18)5-6-20-15-11(9-17-13-3-4-13)7-12(16)8-14(15)19-2/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyJGVGQPMSHLYJNY-UHFFFAOYSA-N
XLogP2.75
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 104664581
N-[[5-chloro-3-methoxy-2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 104664947
N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 104664946
N-[[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]methyl]cyclopropanamine
CID 104664949
N-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopentanamine
CID 2238645
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105
1-[5-chloro-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106450713
5-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]pentan-1-ol
CID 62227671
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
methyl 3-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63947658
1-[2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-3-methoxypropan-2-ol
CID 63931067

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol?
The IUPAC name of 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol (CID 104664940) is 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol.
What is the SMILES notation for 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol?
The canonical SMILES for 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol is COc1cc(Cl)cc(CNC2CC2)c1OCCC(C)O.
What is the InChIKey of 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol?
The InChIKey is JGVGQPMSHLYJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-10(18)5-6-20-15-11(9-17-13-3-4-13)7-12(16)8-14(15)19-2/h7-8,10,13,17-18H,3-6,9H2,1-2H3.
What are the key properties of 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol?
4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol has a molecular weight of 299.80 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol is sourced from PubChem (CID 104664940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).