aniline;hexane-1,1-diol

C12H21NO2 — CID 174683657

IUPACaniline;hexane-1,1-diol
SMILESCCCCCC(O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H14O2/c7-6-4-2-1-3-5-6;1-2-3-4-5-6(7)8/h1-5H,7H2;6-8H,2-5H2,1H3
InChIKeyPWWBXEJPAZVERJ-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.15
Rot. Bonds4

About aniline;hexane-1,1-diol

aniline;hexane-1,1-diol (PubChem CID 174683657) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is aniline;hexane-1,1-diol.

Molecular Properties

Compound Nameaniline;hexane-1,1-diol
PubChem CID174683657
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nameaniline;hexane-1,1-diol
SMILESCCCCCC(O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H14O2/c7-6-4-2-1-3-5-6;1-2-3-4-5-6(7)8/h1-5H,7H2;6-8H,2-5H2,1H3
InChIKeyPWWBXEJPAZVERJ-UHFFFAOYSA-N
XLogP2.15
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylaniline;hexane-1,1-diol
CID 174640361
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
(1R)-1-phenyloctan-1-ol
CID 12794259
dodecane-1,1-diol;dihydrochloride
CID 87128887
aniline;ethanol
CID 22137766
CID 172691644
CID 172691644
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
3-hydroxy-2-phenyloctanamide
CID 70389819
4-[1-[4-[1-[4-[1-(4-aminophenyl)decyl]phenyl]pentyl]phenyl]decyl]aniline
CID 22919999

Frequently Asked Questions

What is the IUPAC name of aniline;hexane-1,1-diol?
The IUPAC name of aniline;hexane-1,1-diol (CID 174683657) is aniline;hexane-1,1-diol.
What is the SMILES notation for aniline;hexane-1,1-diol?
The canonical SMILES for aniline;hexane-1,1-diol is CCCCCC(O)O.Nc1ccccc1.
What is the InChIKey of aniline;hexane-1,1-diol?
The InChIKey is PWWBXEJPAZVERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H14O2/c7-6-4-2-1-3-5-6;1-2-3-4-5-6(7)8/h1-5H,7H2;6-8H,2-5H2,1H3.
What are the key properties of aniline;hexane-1,1-diol?
aniline;hexane-1,1-diol has a molecular weight of 211.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;hexane-1,1-diol is sourced from PubChem (CID 174683657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).