1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol

C13H22N2O2 — CID 115121371

IUPAC1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol
SMILESCCOc1ccc(CNCC(O)CN)cc1C
InChIInChI=1S/C13H22N2O2/c1-3-17-13-5-4-11(6-10(13)2)8-15-9-12(16)7-14/h4-6,12,15-16H,3,7-9,14H2,1-2H3
InChIKeyQASYQSSNBMOGNP-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.80
Rot. Bonds7

About 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol

1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol (PubChem CID 115121371) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol
PubChem CID115121371
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol
SMILESCCOc1ccc(CNCC(O)CN)cc1C
InChIInChI=1S/C13H22N2O2/c1-3-17-13-5-4-11(6-10(13)2)8-15-9-12(16)7-14/h4-6,12,15-16H,3,7-9,14H2,1-2H3
InChIKeyQASYQSSNBMOGNP-UHFFFAOYSA-N
XLogP0.80
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine
CID 115119699
[1-[[(4-ethoxy-3-methylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 115243464
1-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-2-ol
CID 115623406
1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200606
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
N'-[2-(4-ethoxy-3-methylphenyl)ethyl]ethane-1,2-diamine
CID 115195419
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 116924946
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338556
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
CID 2441770
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62691785

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol (CID 115121371) is 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol is CCOc1ccc(CNCC(O)CN)cc1C.
What is the InChIKey of 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol?
The InChIKey is QASYQSSNBMOGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-17-13-5-4-11(6-10(13)2)8-15-9-12(16)7-14/h4-6,12,15-16H,3,7-9,14H2,1-2H3.
What are the key properties of 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol?
1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol has a molecular weight of 238.33 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 115121371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).