2,4-dimethoxy-6-methylaniline;hydrate

C9H15NO3 — CID 172746341

IUPAC2,4-dimethoxy-6-methylaniline;hydrate
SMILESCOc1cc(C)c(N)c(OC)c1.O
InChIInChI=1S/C9H13NO2.H2O/c1-6-4-7(11-2)5-8(12-3)9(6)10;/h4-5H,10H2,1-3H3;1H2
InChIKeyDZSNEGIDMDPRNI-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.77
Rot. Bonds2

About 2,4-dimethoxy-6-methylaniline;hydrate

2,4-dimethoxy-6-methylaniline;hydrate (PubChem CID 172746341) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,4-dimethoxy-6-methylaniline;hydrate.

Molecular Properties

Compound Name2,4-dimethoxy-6-methylaniline;hydrate
PubChem CID172746341
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2,4-dimethoxy-6-methylaniline;hydrate
SMILESCOc1cc(C)c(N)c(OC)c1.O
InChIInChI=1S/C9H13NO2.H2O/c1-6-4-7(11-2)5-8(12-3)9(6)10;/h4-5H,10H2,1-3H3;1H2
InChIKeyDZSNEGIDMDPRNI-UHFFFAOYSA-N
XLogP0.77
TPSA75.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-2,6-bis(2,4,6-trimethoxyphenyl)aniline
CID 102009274
2-chloro-4-methoxy-6-methylaniline
CID 12909337
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258
4-ethyl-2-methoxy-6-methylaniline
CID 131487767
2-methoxy-6-methyl-4-(trifluoromethyl)aniline
CID 131484039
3,5-dimethoxy-2-methylaniline;hydrochloride
CID 91663006
4-methoxy-2-methyl-6-(trifluoromethyl)aniline
CID 19842533
2-methoxy-6-methyl-4-nitrosoaniline
CID 89377766
6-methoxy-3,4-dimethylbenzene-1,2-diamine
CID 151295831
1-(4-amino-3-methoxy-5-methylphenyl)ethanone
CID 54447839
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6-methylaniline;hydrate?
The IUPAC name of 2,4-dimethoxy-6-methylaniline;hydrate (CID 172746341) is 2,4-dimethoxy-6-methylaniline;hydrate.
What is the SMILES notation for 2,4-dimethoxy-6-methylaniline;hydrate?
The canonical SMILES for 2,4-dimethoxy-6-methylaniline;hydrate is COc1cc(C)c(N)c(OC)c1.O.
What is the InChIKey of 2,4-dimethoxy-6-methylaniline;hydrate?
The InChIKey is DZSNEGIDMDPRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.H2O/c1-6-4-7(11-2)5-8(12-3)9(6)10;/h4-5H,10H2,1-3H3;1H2.
What are the key properties of 2,4-dimethoxy-6-methylaniline;hydrate?
2,4-dimethoxy-6-methylaniline;hydrate has a molecular weight of 185.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-6-methylaniline;hydrate is sourced from PubChem (CID 172746341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).