benzene-1,4-diamine;hexane-1,6-diol

C12H22N2O2 — CID 139054112

IUPACbenzene-1,4-diamine;hexane-1,6-diol
SMILESNc1ccc(N)cc1.OCCCCCCO
InChIInChI=1S/C6H8N2.C6H14O2/c7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6-8/h1-4H,7-8H2;7-8H,1-6H2
InChIKeyWRHQTSGXVQLDDQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.38
Rot. Bonds5

About benzene-1,4-diamine;hexane-1,6-diol

benzene-1,4-diamine;hexane-1,6-diol (PubChem CID 139054112) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is benzene-1,4-diamine;hexane-1,6-diol.

Molecular Properties

Compound Namebenzene-1,4-diamine;hexane-1,6-diol
PubChem CID139054112
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namebenzene-1,4-diamine;hexane-1,6-diol
SMILESNc1ccc(N)cc1.OCCCCCCO
InChIInChI=1S/C6H8N2.C6H14O2/c7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6-8/h1-4H,7-8H2;7-8H,1-6H2
InChIKeyWRHQTSGXVQLDDQ-UHFFFAOYSA-N
XLogP1.38
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-diamine;pentan-1-ol
CID 174707201
4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
6-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]hexan-1-ol
CID 166905123
3-(4-aminophenyl)sulfanylpropan-1-ol
CID 43299111
1-(4-aminophenyl)-4-hydroxybutan-1-one
CID 53407117
benzene-1,4-diamine;dodecane-1,12-diamine
CID 159242261
hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;hexane-1,6-diol?
The IUPAC name of benzene-1,4-diamine;hexane-1,6-diol (CID 139054112) is benzene-1,4-diamine;hexane-1,6-diol.
What is the SMILES notation for benzene-1,4-diamine;hexane-1,6-diol?
The canonical SMILES for benzene-1,4-diamine;hexane-1,6-diol is Nc1ccc(N)cc1.OCCCCCCO.
What is the InChIKey of benzene-1,4-diamine;hexane-1,6-diol?
The InChIKey is WRHQTSGXVQLDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C6H14O2/c7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6-8/h1-4H,7-8H2;7-8H,1-6H2.
What are the key properties of benzene-1,4-diamine;hexane-1,6-diol?
benzene-1,4-diamine;hexane-1,6-diol has a molecular weight of 226.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;hexane-1,6-diol is sourced from PubChem (CID 139054112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).