4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline

C12H19NO2 — CID 124681084

IUPAC4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline
SMILESCC[C@H](C)OCc1ccc(N)cc1OC
InChIInChI=1S/C12H19NO2/c1-4-9(2)15-8-10-5-6-11(13)7-12(10)14-3/h5-7,9H,4,8,13H2,1-3H3/t9-/m0/s1
InChIKeyKCQPMPLFCXBTDE-VIFPVBQESA-N
MW209.29 g/mol
LogP2.59
Rot. Bonds5

About 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline

4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline (PubChem CID 124681084) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline
PubChem CID124681084
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline
SMILESCC[C@H](C)OCc1ccc(N)cc1OC
InChIInChI=1S/C12H19NO2/c1-4-9(2)15-8-10-5-6-11(13)7-12(10)14-3/h5-7,9H,4,8,13H2,1-3H3/t9-/m0/s1
InChIKeyKCQPMPLFCXBTDE-VIFPVBQESA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(butan-2-yloxymethyl)-3-fluoroaniline
CID 64768893
3-methoxy-4-[[methyl(pentan-3-yl)amino]methyl]aniline
CID 107208237
3-methoxy-4-[(2-methoxypropylamino)methyl]aniline
CID 107208570
4-(butan-2-yloxymethyl)-2-methoxyphenol
CID 11206597
[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid
CID 54969280
4-[(4-bromophenoxy)methyl]-3-methoxyaniline
CID 114112246
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
4-[(1S)-1-aminopropyl]-3-methoxyaniline
CID 130731352
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878
4-benzyl-3-methoxyaniline
CID 22599955
3-methyl-4-(propan-2-yloxymethyl)aniline
CID 117219815
4-chloro-3-(pentan-2-yloxymethyl)aniline
CID 102980604

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline?
The IUPAC name of 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline (CID 124681084) is 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline.
What is the SMILES notation for 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline?
The canonical SMILES for 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline is CC[C@H](C)OCc1ccc(N)cc1OC.
What is the InChIKey of 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline?
The InChIKey is KCQPMPLFCXBTDE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-9(2)15-8-10-5-6-11(13)7-12(10)14-3/h5-7,9H,4,8,13H2,1-3H3/t9-/m0/s1.
What are the key properties of 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline?
4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline has a molecular weight of 209.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline is sourced from PubChem (CID 124681084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).