(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol

C11H16N2O — CID 124639792

IUPAC(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol
SMILESCc1cc(/C=C/[C@H](N)O)cc(C)c1N
InChIInChI=1S/C11H16N2O/c1-7-5-9(3-4-10(12)14)6-8(2)11(7)13/h3-6,10,14H,12-13H2,1-2H3/b4-3+/t10-/m1/s1
InChIKeyFIUZLRJIMDUEJA-HMDXOVGESA-N
MW192.26 g/mol
LogP1.18
Rot. Bonds2

About (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol

(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol (PubChem CID 124639792) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol
PubChem CID124639792
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol
SMILESCc1cc(/C=C/[C@H](N)O)cc(C)c1N
InChIInChI=1S/C11H16N2O/c1-7-5-9(3-4-10(12)14)6-8(2)11(7)13/h3-6,10,14H,12-13H2,1-2H3/b4-3+/t10-/m1/s1
InChIKeyFIUZLRJIMDUEJA-HMDXOVGESA-N
XLogP1.18
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
CID 71313211
2,6-dimethyl-4-[(E)-pent-1-enyl]aniline
CID 141145800
4-(4-aminobut-1-enyl)-2,6-dimethylaniline
CID 170486974
2,6-dimethyl-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]aniline
CID 59881516
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile
CID 45103307
3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten
CID 159370728
2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline
CID 169235727
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
CID 67612326
4-(3,4-diamino-5-methylphenyl)but-3-enal
CID 170481817
(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
CID 105444865

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol?
The IUPAC name of (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol (CID 124639792) is (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol?
The canonical SMILES for (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol is Cc1cc(/C=C/[C@H](N)O)cc(C)c1N.
What is the InChIKey of (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol?
The InChIKey is FIUZLRJIMDUEJA-HMDXOVGESA-N. The full InChI is InChI=1S/C11H16N2O/c1-7-5-9(3-4-10(12)14)6-8(2)11(7)13/h3-6,10,14H,12-13H2,1-2H3/b4-3+/t10-/m1/s1.
What are the key properties of (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol?
(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol has a molecular weight of 192.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol is sourced from PubChem (CID 124639792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).