1,2-diamino-1-(4-methylphenoxy)ethanol

C9H14N2O2 — CID 163237521

IUPAC1,2-diamino-1-(4-methylphenoxy)ethanol
SMILESCc1ccc(OC(N)(O)CN)cc1
InChIInChI=1S/C9H14N2O2/c1-7-2-4-8(5-3-7)13-9(11,12)6-10/h2-5,12H,6,10-11H2,1H3
InChIKeyMRRGREUKDMYWIL-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.06
Rot. Bonds3

About 1,2-diamino-1-(4-methylphenoxy)ethanol

1,2-diamino-1-(4-methylphenoxy)ethanol (PubChem CID 163237521) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,2-diamino-1-(4-methylphenoxy)ethanol.

Molecular Properties

Compound Name1,2-diamino-1-(4-methylphenoxy)ethanol
PubChem CID163237521
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1,2-diamino-1-(4-methylphenoxy)ethanol
SMILESCc1ccc(OC(N)(O)CN)cc1
InChIInChI=1S/C9H14N2O2/c1-7-2-4-8(5-3-7)13-9(11,12)6-10/h2-5,12H,6,10-11H2,1H3
InChIKeyMRRGREUKDMYWIL-UHFFFAOYSA-N
XLogP-0.06
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,2-diamino-1-(4-methylphenoxy)ethanol 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

1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene
CID 142305677
ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)
CID 153334126
1-methyl-4-(2-methylbutan-2-yloxy)benzene
CID 572689
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1-methyl-4-(2-methylpentan-2-yloxy)benzene
CID 163980020
1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene
CID 126490434
2,2-dimethyl-3-(4-methylphenoxy)propan-1-amine
CID 79004035
1-methyl-4-[4-(2-methylbutan-2-yloxy)phenoxy]benzene
CID 145340247
ethane;2-methyl-2-(4-methylphenoxy)propanamide
CID 145199634
1-methyl-4-(2-methylpent-4-en-2-yloxy)benzene
CID 123423691
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
N-tert-butyl-3-methyl-3-(4-methylphenoxy)butanamide
CID 165032622

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-1-(4-methylphenoxy)ethanol?
The IUPAC name of 1,2-diamino-1-(4-methylphenoxy)ethanol (CID 163237521) is 1,2-diamino-1-(4-methylphenoxy)ethanol.
What is the SMILES notation for 1,2-diamino-1-(4-methylphenoxy)ethanol?
The canonical SMILES for 1,2-diamino-1-(4-methylphenoxy)ethanol is Cc1ccc(OC(N)(O)CN)cc1.
What is the InChIKey of 1,2-diamino-1-(4-methylphenoxy)ethanol?
The InChIKey is MRRGREUKDMYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-2-4-8(5-3-7)13-9(11,12)6-10/h2-5,12H,6,10-11H2,1H3.
What are the key properties of 1,2-diamino-1-(4-methylphenoxy)ethanol?
1,2-diamino-1-(4-methylphenoxy)ethanol has a molecular weight of 182.22 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-1-(4-methylphenoxy)ethanol is sourced from PubChem (CID 163237521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).