3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride

C21H26ClNO3 — CID 19367701

IUPAC3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride
SMILESCOc1ccc2c(c1)C(c1cccc(O)c1)=C(CN(C)C)C(C)(C)O2.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-21(2)18(13-22(3)4)20(14-7-6-8-15(23)11-14)17-12-16(24-5)9-10-19(17)25-21;/h6-12,23H,13H2,1-5H3;1H
InChIKeyVOQDRIPHJRTRIZ-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.36
Rot. Bonds4

About 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride

3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride (PubChem CID 19367701) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride
PubChem CID19367701
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride
SMILESCOc1ccc2c(c1)C(c1cccc(O)c1)=C(CN(C)C)C(C)(C)O2.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-21(2)18(13-22(3)4)20(14-7-6-8-15(23)11-14)17-12-16(24-5)9-10-19(17)25-21;/h6-12,23H,13H2,1-5H3;1H
InChIKeyVOQDRIPHJRTRIZ-UHFFFAOYSA-N
XLogP4.36
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol
CID 19367726
4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride
CID 19367714
2-[(dimethylamino)methyl]-5-methoxyphenol
CID 18933640
3-[2-[(dimethylamino)methyl]-7-(2-phenylethyl)-3,4-dihydronaphthalen-1-yl]phenol;hydrochloride
CID 19360482
ethane;3-methoxyphenol
CID 142018283
sodium 3-methoxyphenol
CID 19079440
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol
CID 19367693
3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride
CID 139809082
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 3069186
4-(3-hydroxyphenyl)-7-methoxy-1H-quinolin-2-one
CID 139956897

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride (CID 19367701) is 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride is COc1ccc2c(c1)C(c1cccc(O)c1)=C(CN(C)C)C(C)(C)O2.Cl.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride?
The InChIKey is VOQDRIPHJRTRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-21(2)18(13-22(3)4)20(14-7-6-8-15(23)11-14)17-12-16(24-5)9-10-19(17)25-21;/h6-12,23H,13H2,1-5H3;1H.
What are the key properties of 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride?
3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride is sourced from PubChem (CID 19367701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).