5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline

C14H21NO — CID 54853119

IUPAC5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline
SMILESC=C(C)COc1ccc(C(C)CC)cc1N
InChIInChI=1S/C14H21NO/c1-5-11(4)12-6-7-14(13(15)8-12)16-9-10(2)3/h6-8,11H,2,5,9,15H2,1,3-4H3
InChIKeyCIMSVTVNTZPFLC-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.74
Rot. Bonds5

About 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline

5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline (PubChem CID 54853119) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline.

Molecular Properties

Compound Name5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline
PubChem CID54853119
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline
SMILESC=C(C)COc1ccc(C(C)CC)cc1N
InChIInChI=1S/C14H21NO/c1-5-11(4)12-6-7-14(13(15)8-12)16-9-10(2)3/h6-8,11H,2,5,9,15H2,1,3-4H3
InChIKeyCIMSVTVNTZPFLC-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60880342
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 43503877
2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate
CID 82057396
5-(difluoromethyl)-2-ethoxyaniline
CID 130524156
3-amino-4-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 82070436
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
5-propan-2-yl-2-prop-2-enoxyaniline
CID 54852954
1-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60889792
2-[2-[(2-amino-4-methylphenoxy)methyl]prop-2-enoxy]-5-methylaniline
CID 11014135
2-[4-[(2R)-butan-2-yl]phenoxy]-5-fluoroaniline
CID 26189675
1-(5-butan-2-yl-2-methoxyphenyl)ethanamine
CID 4319802

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline?
The IUPAC name of 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline (CID 54853119) is 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline.
What is the SMILES notation for 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline?
The canonical SMILES for 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline is C=C(C)COc1ccc(C(C)CC)cc1N.
What is the InChIKey of 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline?
The InChIKey is CIMSVTVNTZPFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-11(4)12-6-7-14(13(15)8-12)16-9-10(2)3/h6-8,11H,2,5,9,15H2,1,3-4H3.
What are the key properties of 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline?
5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline has a molecular weight of 219.33 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline is sourced from PubChem (CID 54853119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).