1-[4-(dimethylamino)phenyl]-2-isocyanoethanol

C11H14N2O — CID 3911406

IUPAC1-[4-(dimethylamino)phenyl]-2-isocyanoethanol
SMILES[C-]#[N+]CC(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C11H14N2O/c1-12-8-11(14)9-4-6-10(7-5-9)13(2)3/h4-7,11,14H,8H2,2-3H3
InChIKeyISQDTRCJXJMPTR-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.71
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol

1-[4-(dimethylamino)phenyl]-2-isocyanoethanol (PubChem CID 3911406) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-2-isocyanoethanol
PubChem CID3911406
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-[4-(dimethylamino)phenyl]-2-isocyanoethanol
SMILES[C-]#[N+]CC(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C11H14N2O/c1-12-8-11(14)9-4-6-10(7-5-9)13(2)3/h4-7,11,14H,8H2,2-3H3
InChIKeyISQDTRCJXJMPTR-UHFFFAOYSA-N
XLogP1.71
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-1-[4-(dimethylamino)phenyl]ethanol
CID 24975028
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
1-[4-(dimethylamino)phenyl]-3-ethylpentan-1-ol
CID 82927874
2-cyclopentyl-1-[4-(dimethylamino)phenyl]ethanol
CID 65151167
1-[4-(dimethylamino)phenyl]hex-5-en-1-ol
CID 105102029
1-[4-(dimethylamino)phenyl]-2-thiophen-3-ylethanol
CID 65151020
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]acetic acid
CID 82315419
N'-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N-(2-methylpropyl)oxamide
CID 90581629
1-[4-(dimethylamino)phenyl]-2-(oxan-4-yl)ethanol
CID 65150488
(1S)-1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
CID 11413331
(R)-[4-(dimethylamino)phenyl]-thiophen-2-ylmethanol
CID 686964
N,N-dimethyl-4-propan-2-ylaniline;methane
CID 161012849

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol (CID 3911406) is 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol is [C-]#[N+]CC(O)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol?
The InChIKey is ISQDTRCJXJMPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-12-8-11(14)9-4-6-10(7-5-9)13(2)3/h4-7,11,14H,8H2,2-3H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol?
1-[4-(dimethylamino)phenyl]-2-isocyanoethanol has a molecular weight of 190.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-2-isocyanoethanol is sourced from PubChem (CID 3911406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).