2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol

C13H22N2O2 — CID 54995973

IUPAC2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
SMILESCOc1ccc(CN(CCO)C(C)C)cc1N
InChIInChI=1S/C13H22N2O2/c1-10(2)15(6-7-16)9-11-4-5-13(17-3)12(14)8-11/h4-5,8,10,16H,6-7,9,14H2,1-3H3
InChIKeyKHDISWOSIRDYCH-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.48
Rot. Bonds6

About 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol

2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol (PubChem CID 54995973) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol.

Molecular Properties

Compound Name2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
PubChem CID54995973
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
SMILESCOc1ccc(CN(CCO)C(C)C)cc1N
InChIInChI=1S/C13H22N2O2/c1-10(2)15(6-7-16)9-11-4-5-13(17-3)12(14)8-11/h4-5,8,10,16H,6-7,9,14H2,1-3H3
InChIKeyKHDISWOSIRDYCH-UHFFFAOYSA-N
XLogP1.48
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 60696343
2-[(3-amino-4-methoxyphenyl)methyl-benzylamino]ethanol
CID 62114410
1-[(3-amino-4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 62333055
2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]aniline
CID 61425653
5-(diethylaminomethyl)-2-methoxyaniline
CID 29272603
1-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 60691475
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
2-[(4,5-dimethoxy-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 60696434
3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol
CID 66138078
3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996722
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 65338517
4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 65058862

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol?
The IUPAC name of 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol (CID 54995973) is 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol.
What is the SMILES notation for 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol?
The canonical SMILES for 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol is COc1ccc(CN(CCO)C(C)C)cc1N.
What is the InChIKey of 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol?
The InChIKey is KHDISWOSIRDYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)15(6-7-16)9-11-4-5-13(17-3)12(14)8-11/h4-5,8,10,16H,6-7,9,14H2,1-3H3.
What are the key properties of 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol?
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol has a molecular weight of 238.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol is sourced from PubChem (CID 54995973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).