4-(2-methylbutoxymethyl)aniline

C12H19NO — CID 62103627

IUPAC4-(2-methylbutoxymethyl)aniline
SMILESCCC(C)COCc1ccc(N)cc1
InChIInChI=1S/C12H19NO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-7,10H,3,8-9,13H2,1-2H3
InChIKeySECTXWVJBXIJFS-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.83
Rot. Bonds5

About 4-(2-methylbutoxymethyl)aniline

4-(2-methylbutoxymethyl)aniline (PubChem CID 62103627) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-(2-methylbutoxymethyl)aniline.

Molecular Properties

Compound Name4-(2-methylbutoxymethyl)aniline
PubChem CID62103627
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-(2-methylbutoxymethyl)aniline
SMILESCCC(C)COCc1ccc(N)cc1
InChIInChI=1S/C12H19NO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-7,10H,3,8-9,13H2,1-2H3
InChIKeySECTXWVJBXIJFS-UHFFFAOYSA-N
XLogP2.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.83
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-(2,2-difluoroethoxymethyl)aniline
CID 60921613
4-(3-ethoxypropoxymethyl)aniline
CID 65176442
1-iodo-4-(2-methylpentoxymethyl)benzene
CID 103284629
4-(phenylmethoxymethyl)aniline
CID 11701294
2-methyl-1-(2-methylbutoxy)butane
CID 4584641
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 22448356
3-[(4-bromophenyl)methoxy]-2-methylpropane-1-sulfonamide
CID 82827251
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene
CID 21058844
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
1-fluoro-2-(2-methylbutoxymethyl)benzene
CID 91704394

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutoxymethyl)aniline?
The IUPAC name of 4-(2-methylbutoxymethyl)aniline (CID 62103627) is 4-(2-methylbutoxymethyl)aniline.
What is the SMILES notation for 4-(2-methylbutoxymethyl)aniline?
The canonical SMILES for 4-(2-methylbutoxymethyl)aniline is CCC(C)COCc1ccc(N)cc1.
What is the InChIKey of 4-(2-methylbutoxymethyl)aniline?
The InChIKey is SECTXWVJBXIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-7,10H,3,8-9,13H2,1-2H3.
What are the key properties of 4-(2-methylbutoxymethyl)aniline?
4-(2-methylbutoxymethyl)aniline has a molecular weight of 193.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutoxymethyl)aniline is sourced from PubChem (CID 62103627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).