2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol

C21H27NO5 — CID 158260809

IUPAC2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol
SMILESCOCOc1cc(CC#N)ccc1C.COCOc1cc(CO)ccc1C
InChIInChI=1S/C11H13NO2.C10H14O3/c1-9-3-4-10(5-6-12)7-11(9)14-8-13-2;1-8-3-4-9(6-11)5-10(8)13-7-12-2/h3-4,7H,5,8H2,1-2H3;3-5,11H,6-7H2,1-2H3
InChIKeyGHVTYTWJWQHDKT-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.51
Rot. Bonds8

About 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol

2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol (PubChem CID 158260809) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol.

Molecular Properties

Compound Name2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol
PubChem CID158260809
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol
SMILESCOCOc1cc(CC#N)ccc1C.COCOc1cc(CO)ccc1C
InChIInChI=1S/C11H13NO2.C10H14O3/c1-9-3-4-10(5-6-12)7-11(9)14-8-13-2;1-8-3-4-9(6-11)5-10(8)13-7-12-2/h3-4,7H,5,8H2,1-2H3;3-5,11H,6-7H2,1-2H3
InChIKeyGHVTYTWJWQHDKT-UHFFFAOYSA-N
XLogP3.51
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
[3-ethoxy-4-(methoxymethoxy)phenyl]methanol
CID 65364627
2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile
CID 163493990
3-[3-(methoxymethoxy)-4-methylphenyl]prop-2-yn-1-ol
CID 11469808
[3-(methoxymethoxy)-4-methylphenyl]methyl methanesulfinate
CID 144994290
3-(methoxymethoxy)-4-methylaniline
CID 65365143
4-(methoxymethyl)-1-methyl-2-phenylmethoxybenzene;phenylmethanol
CID 159469456
2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile
CID 142944736
[4-(methoxymethoxy)phenyl]methanol
CID 11607984
2-[3-(dimethylamino)-4-methylphenyl]acetonitrile
CID 115110978
2-[5-fluoro-2-(methoxymethoxy)phenyl]acetonitrile
CID 67282069
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol?
The IUPAC name of 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol (CID 158260809) is 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol.
What is the SMILES notation for 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol?
The canonical SMILES for 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol is COCOc1cc(CC#N)ccc1C.COCOc1cc(CO)ccc1C.
What is the InChIKey of 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol?
The InChIKey is GHVTYTWJWQHDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C10H14O3/c1-9-3-4-10(5-6-12)7-11(9)14-8-13-2;1-8-3-4-9(6-11)5-10(8)13-7-12-2/h3-4,7H,5,8H2,1-2H3;3-5,11H,6-7H2,1-2H3.
What are the key properties of 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol?
2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol has a molecular weight of 373.45 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol is sourced from PubChem (CID 158260809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).