1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol

C12H21N3O2 — CID 171890195

IUPAC1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(N)c(N)c1
InChIInChI=1S/C12H21N3O2/c1-7-5-8(6-9(13)11(7)14)12(17)10(16)3-4-15-2/h5-6,10,12,15-17H,3-4,13-14H2,1-2H3
InChIKeyVSMVZZUGDRJQBR-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.16
Rot. Bonds5

About 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol

1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890195) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890195
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(N)c(N)c1
InChIInChI=1S/C12H21N3O2/c1-7-5-8(6-9(13)11(7)14)12(17)10(16)3-4-15-2/h5-6,10,12,15-17H,3-4,13-14H2,1-2H3
InChIKeyVSMVZZUGDRJQBR-UHFFFAOYSA-N
XLogP0.16
TPSA104.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
CID 170817836
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
CID 170828087
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890167
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol (CID 171890195) is 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(C)c(N)c(N)c1.
What is the InChIKey of 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is VSMVZZUGDRJQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-7-5-8(6-9(13)11(7)14)12(17)10(16)3-4-15-2/h5-6,10,12,15-17H,3-4,13-14H2,1-2H3.
What are the key properties of 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 239.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).