3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline

C12H17NO — CID 124855379

IUPAC3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline
SMILESC[C@H]1CC[C@@H]1COc1cccc(N)c1
InChIInChI=1S/C12H17NO/c1-9-5-6-10(9)8-14-12-4-2-3-11(13)7-12/h2-4,7,9-10H,5-6,8,13H2,1H3/t9-,10+/m0/s1
InChIKeyYZCLDGSDGRPMEU-VHSXEESVSA-N
MW191.27 g/mol
LogP2.69
Rot. Bonds3

About 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline

3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline (PubChem CID 124855379) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline.

Molecular Properties

Compound Name3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline
PubChem CID124855379
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline
SMILESC[C@H]1CC[C@@H]1COc1cccc(N)c1
InChIInChI=1S/C12H17NO/c1-9-5-6-10(9)8-14-12-4-2-3-11(13)7-12/h2-4,7,9-10H,5-6,8,13H2,1H3/t9-,10+/m0/s1
InChIKeyYZCLDGSDGRPMEU-VHSXEESVSA-N
XLogP2.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.69
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

4-Ethoxyaniline
CID 9076
3-Methoxyaniline
CID 10824
4-Hexyloxyaniline
CID 38360
3-Ethoxyaniline
CID 12120
4-Butyloxyaniline
CID 20352
Benzenamine, 4-propoxy-
CID 78221
3-Methoxy-4-methylaniline
CID 27882
4-Ethoxy-1,2-benzenediamine
CID 14532
3-Benzyloxyaniline
CID 92892
3,3'-(Pentamethylenedioxy)dianiline
CID 316507
Benzenamine, 2,5-diethoxy-
CID 66756
3-Phenoxyaniline
CID 77135

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline?
The IUPAC name of 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline (CID 124855379) is 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline.
What is the SMILES notation for 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline?
The canonical SMILES for 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline is C[C@H]1CC[C@@H]1COc1cccc(N)c1.
What is the InChIKey of 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline?
The InChIKey is YZCLDGSDGRPMEU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-6-10(9)8-14-12-4-2-3-11(13)7-12/h2-4,7,9-10H,5-6,8,13H2,1H3/t9-,10+/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline?
3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline has a molecular weight of 191.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline is sourced from PubChem (CID 124855379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).