benzene-1,2-diamine;2-methylpentane-2,4-diol

C12H22N2O2 — CID 174865255

IUPACbenzene-1,2-diamine;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.Nc1ccccc1N
InChIInChI=1S/C6H8N2.C6H14O2/c7-5-3-1-2-4-6(5)8;1-5(7)4-6(2,3)8/h1-4H,7-8H2;5,7-8H,4H2,1-3H3
InChIKeyYVOKOFSCRDKGJY-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.38
Rot. Bonds2

About benzene-1,2-diamine;2-methylpentane-2,4-diol

benzene-1,2-diamine;2-methylpentane-2,4-diol (PubChem CID 174865255) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is benzene-1,2-diamine;2-methylpentane-2,4-diol.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-methylpentane-2,4-diol
PubChem CID174865255
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namebenzene-1,2-diamine;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.Nc1ccccc1N
InChIInChI=1S/C6H8N2.C6H14O2/c7-5-3-1-2-4-6(5)8;1-5(7)4-6(2,3)8/h1-4H,7-8H2;5,7-8H,4H2,1-3H3
InChIKeyYVOKOFSCRDKGJY-UHFFFAOYSA-N
XLogP1.38
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentane-2,4-diol
CID 7870
4-(2-aminophenyl)-2-methylpentan-2-ol
CID 155775432
carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium
CID 159738786
(4S)-2-methyl-4-phenylpentan-2-ol
CID 129361688
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
ethoxyethane;2-methylpentane-2,4-diol
CID 19391902
4-(2-aminophenyl)sulfanyl-2-methylbutan-2-ol
CID 79356210
3-methyl-1-phenylhexane-2,3,5-triol
CID 141215630
cyclohexane-1,1-diamine;2-methylpentane-2,4-diol
CID 174848693
5-amino-4,4-diphenylpentan-2-ol
CID 24973034
1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol
CID 173407184
(1S)-1-(2-aminophenyl)ethanol
CID 12749796

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-methylpentane-2,4-diol?
The IUPAC name of benzene-1,2-diamine;2-methylpentane-2,4-diol (CID 174865255) is benzene-1,2-diamine;2-methylpentane-2,4-diol.
What is the SMILES notation for benzene-1,2-diamine;2-methylpentane-2,4-diol?
The canonical SMILES for benzene-1,2-diamine;2-methylpentane-2,4-diol is CC(O)CC(C)(C)O.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;2-methylpentane-2,4-diol?
The InChIKey is YVOKOFSCRDKGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C6H14O2/c7-5-3-1-2-4-6(5)8;1-5(7)4-6(2,3)8/h1-4H,7-8H2;5,7-8H,4H2,1-3H3.
What are the key properties of benzene-1,2-diamine;2-methylpentane-2,4-diol?
benzene-1,2-diamine;2-methylpentane-2,4-diol has a molecular weight of 226.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-methylpentane-2,4-diol is sourced from PubChem (CID 174865255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).