4-(deuteriomethoxymethyl)aniline;ethane

C10H17NO — CID 90857489

IUPAC4-(deuteriomethoxymethyl)aniline;ethane
SMILESCC.[2H]COCc1ccc(N)cc1
InChIInChI=1S/C8H11NO.C2H6/c1-10-6-7-2-4-8(9)5-3-7;1-2/h2-5H,6,9H2,1H3;1-2H3/i1D;
InChIKeyVBBBQFIELYQYQK-RWQOXAPSSA-N
MW168.26 g/mol
LogP2.44
Rot. Bonds3

About 4-(deuteriomethoxymethyl)aniline;ethane

4-(deuteriomethoxymethyl)aniline;ethane (PubChem CID 90857489) has the molecular formula C10H17NO and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-(deuteriomethoxymethyl)aniline;ethane.

Molecular Properties

Compound Name4-(deuteriomethoxymethyl)aniline;ethane
PubChem CID90857489
Molecular FormulaC10H17NO
Molecular Weight168.26 g/mol
Exact Mass168.14
IUPAC Name4-(deuteriomethoxymethyl)aniline;ethane
SMILESCC.[2H]COCc1ccc(N)cc1
InChIInChI=1S/C8H11NO.C2H6/c1-10-6-7-2-4-8(9)5-3-7;1-2/h2-5H,6,9H2,1H3;1-2H3/i1D;
InChIKeyVBBBQFIELYQYQK-RWQOXAPSSA-N
XLogP2.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenoxy)methyl]phenol;ethane
CID 176977170
tris[(4-aminophenyl)methyl] phosphite
CID 139990788
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CID 11701294
benzene-1,4-diamine;ethane;methane
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4-[(3,5-dimethoxyphenoxy)methyl]aniline
CID 43589819
4-(3-ethoxypropoxymethyl)aniline
CID 65176442
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-(phenoxymethyl)aniline
CID 12712561
4-ethylaniline;hydrobromide
CID 86059477
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene
CID 21396720
[4-(methoxymethyl)phenyl]methanamine;dihydrochloride
CID 133054354
ethane;molecular hydrogen;4-phenylmethoxyaniline
CID 142075027

Frequently Asked Questions

What is the IUPAC name of 4-(deuteriomethoxymethyl)aniline;ethane?
The IUPAC name of 4-(deuteriomethoxymethyl)aniline;ethane (CID 90857489) is 4-(deuteriomethoxymethyl)aniline;ethane.
What is the SMILES notation for 4-(deuteriomethoxymethyl)aniline;ethane?
The canonical SMILES for 4-(deuteriomethoxymethyl)aniline;ethane is CC.[2H]COCc1ccc(N)cc1.
What is the InChIKey of 4-(deuteriomethoxymethyl)aniline;ethane?
The InChIKey is VBBBQFIELYQYQK-RWQOXAPSSA-N. The full InChI is InChI=1S/C8H11NO.C2H6/c1-10-6-7-2-4-8(9)5-3-7;1-2/h2-5H,6,9H2,1H3;1-2H3/i1D;.
What are the key properties of 4-(deuteriomethoxymethyl)aniline;ethane?
4-(deuteriomethoxymethyl)aniline;ethane has a molecular weight of 168.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(deuteriomethoxymethyl)aniline;ethane is sourced from PubChem (CID 90857489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).