3-[(1S)-1-amino-2-methoxyethyl]aniline

C9H14N2O — CID 55291978

IUPAC3-[(1S)-1-amino-2-methoxyethyl]aniline
SMILESCOC[C@@H](N)c1cccc(N)c1
InChIInChI=1S/C9H14N2O/c1-12-6-9(11)7-3-2-4-8(10)5-7/h2-5,9H,6,10-11H2,1H3/t9-/m1/s1
InChIKeyGWOFNYQARIJSMD-SECBINFHSA-N
MW166.22 g/mol
LogP0.92
Rot. Bonds3

About 3-[(1S)-1-amino-2-methoxyethyl]aniline

3-[(1S)-1-amino-2-methoxyethyl]aniline (PubChem CID 55291978) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methoxyethyl]aniline.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methoxyethyl]aniline
PubChem CID55291978
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-[(1S)-1-amino-2-methoxyethyl]aniline
SMILESCOC[C@@H](N)c1cccc(N)c1
InChIInChI=1S/C9H14N2O/c1-12-6-9(11)7-3-2-4-8(10)5-7/h2-5,9H,6,10-11H2,1H3/t9-/m1/s1
InChIKeyGWOFNYQARIJSMD-SECBINFHSA-N
XLogP0.92
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-amino-2-methoxyethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-methoxy-1-(3-propan-2-ylphenyl)ethanamine
CID 55295618
1-(3-fluorophenyl)-2-methoxyethanamine
CID 45283501
(1R)-2-methoxy-1-phenylethanamine
CID 11019045
1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
(2S)-2-amino-2-(3-aminophenyl)ethanol
CID 66513825
5-(1-amino-2-methoxyethyl)-2-methylaniline
CID 55293794
(1S)-1-(3,4-dibromophenyl)-2-methoxyethanamine
CID 130739602
4-[(1R)-1-amino-2-methoxyethyl]benzene-1,2-diol
CID 130658137
1-(2,6-dimethyl-4-pyridinyl)-2-methoxyethanamine
CID 107503103
4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline
CID 131118509
4-amino-2-(1-amino-2-methoxyethyl)phenol
CID 55294234

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]aniline?
The IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]aniline (CID 55291978) is 3-[(1S)-1-amino-2-methoxyethyl]aniline.
What is the SMILES notation for 3-[(1S)-1-amino-2-methoxyethyl]aniline?
The canonical SMILES for 3-[(1S)-1-amino-2-methoxyethyl]aniline is COC[C@@H](N)c1cccc(N)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-methoxyethyl]aniline?
The InChIKey is GWOFNYQARIJSMD-SECBINFHSA-N. The full InChI is InChI=1S/C9H14N2O/c1-12-6-9(11)7-3-2-4-8(10)5-7/h2-5,9H,6,10-11H2,1H3/t9-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-methoxyethyl]aniline?
3-[(1S)-1-amino-2-methoxyethyl]aniline has a molecular weight of 166.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-methoxyethyl]aniline is sourced from PubChem (CID 55291978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).