2-[(2R)-heptan-2-yl]oxy-5-methylaniline

C14H23NO — CID 40788230

IUPAC2-[(2R)-heptan-2-yl]oxy-5-methylaniline
SMILESCCCCC[C@@H](C)Oc1ccc(C)cc1N
InChIInChI=1S/C14H23NO/c1-4-5-6-7-12(3)16-14-9-8-11(2)10-13(14)15/h8-10,12H,4-7,15H2,1-3H3/t12-/m1/s1
InChIKeyARYXDNGFYSQWLJ-GFCCVEGCSA-N
MW221.34 g/mol
LogP3.92
Rot. Bonds6

About 2-[(2R)-heptan-2-yl]oxy-5-methylaniline

2-[(2R)-heptan-2-yl]oxy-5-methylaniline (PubChem CID 40788230) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2-[(2R)-heptan-2-yl]oxy-5-methylaniline.

Molecular Properties

Compound Name2-[(2R)-heptan-2-yl]oxy-5-methylaniline
PubChem CID40788230
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2-[(2R)-heptan-2-yl]oxy-5-methylaniline
SMILESCCCCC[C@@H](C)Oc1ccc(C)cc1N
InChIInChI=1S/C14H23NO/c1-4-5-6-7-12(3)16-14-9-8-11(2)10-13(14)15/h8-10,12H,4-7,15H2,1-3H3/t12-/m1/s1
InChIKeyARYXDNGFYSQWLJ-GFCCVEGCSA-N
XLogP3.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-octan-2-yloxyaniline
CID 114281328
2-[(3R)-heptan-3-yl]oxy-5-methylaniline
CID 40788232
4-methyl-2-pentan-2-yloxyaniline
CID 102980406
N'-hydroxy-5-methyl-2-octan-2-yloxybenzenecarboximidamide
CID 107930155
3-iodo-4-octan-2-yloxyaniline
CID 66093590
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
4-amino-3-octan-2-yloxybenzamide
CID 63356712
4-ethenyl-1-heptan-2-yloxy-2-methylbenzene
CID 139784088
5-octan-2-yloxyisoquinolin-8-amine
CID 43448927
(1S)-1-(4-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107891054
3-methyl-4-octan-2-yloxybenzaldehyde
CID 79117369
4-ethenyl-2-methyl-1-octan-2-yloxybenzene
CID 139784148

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-heptan-2-yl]oxy-5-methylaniline?
The IUPAC name of 2-[(2R)-heptan-2-yl]oxy-5-methylaniline (CID 40788230) is 2-[(2R)-heptan-2-yl]oxy-5-methylaniline.
What is the SMILES notation for 2-[(2R)-heptan-2-yl]oxy-5-methylaniline?
The canonical SMILES for 2-[(2R)-heptan-2-yl]oxy-5-methylaniline is CCCCC[C@@H](C)Oc1ccc(C)cc1N.
What is the InChIKey of 2-[(2R)-heptan-2-yl]oxy-5-methylaniline?
The InChIKey is ARYXDNGFYSQWLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-5-6-7-12(3)16-14-9-8-11(2)10-13(14)15/h8-10,12H,4-7,15H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(2R)-heptan-2-yl]oxy-5-methylaniline?
2-[(2R)-heptan-2-yl]oxy-5-methylaniline has a molecular weight of 221.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-heptan-2-yl]oxy-5-methylaniline is sourced from PubChem (CID 40788230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).