2-[(3R)-heptan-3-yl]oxy-5-methylaniline

C14H23NO — CID 40788232

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

About 2-[(3R)-heptan-3-yl]oxy-5-methylaniline

2-[(3R)-heptan-3-yl]oxy-5-methylaniline (PubChem CID 40788232) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2-[(3R)-heptan-3-yl]oxy-5-methylaniline.

Molecular Properties

Compound Name2-[(3R)-heptan-3-yl]oxy-5-methylaniline
PubChem CID40788232
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2-[(3R)-heptan-3-yl]oxy-5-methylaniline
SMILESCCCC[C@@H](CC)Oc1ccc(C)cc1N
InChIInChI=1S/C14H23NO/c1-4-6-7-12(5-2)16-14-9-8-11(3)10-13(14)15/h8-10,12H,4-7,15H2,1-3H3/t12-/m1/s1
InChIKeyDLWLXYNFHLAAMI-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-heptan-2-yl]oxy-5-methylaniline
CID 40788230
4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline
CID 40788192
1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
CID 87293830
1,2-di(octan-3-yloxy)benzene
CID 168861859
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline
CID 102721568
2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 46307899
1-(2-methoxy-5-methylphenyl)undecan-2-amine
CID 115826519
2-(2-amino-4-methylphenoxy)-1-(4-ethylphenyl)butan-1-one
CID 46307783
4-ethyl-1-hexan-3-yloxy-2-methylbenzene;methanamine
CID 143062754
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-heptan-3-yl]oxy-5-methylaniline?
The IUPAC name of 2-[(3R)-heptan-3-yl]oxy-5-methylaniline (CID 40788232) is 2-[(3R)-heptan-3-yl]oxy-5-methylaniline.
What is the SMILES notation for 2-[(3R)-heptan-3-yl]oxy-5-methylaniline?
The canonical SMILES for 2-[(3R)-heptan-3-yl]oxy-5-methylaniline is CCCC[C@@H](CC)Oc1ccc(C)cc1N.
What is the InChIKey of 2-[(3R)-heptan-3-yl]oxy-5-methylaniline?
The InChIKey is DLWLXYNFHLAAMI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-6-7-12(5-2)16-14-9-8-11(3)10-13(14)15/h8-10,12H,4-7,15H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-heptan-3-yl]oxy-5-methylaniline?
2-[(3R)-heptan-3-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-[(3R)-heptan-3-yl]oxy-5-methylaniline is sourced from PubChem (CID 40788232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).