[3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid

C10H14N2O3 — CID 90894433

IUPAC[3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid
SMILES[2H]C([2H])(CC(O)c1cccc(N)c1)NC(=O)O
InChIInChI=1S/C10H14N2O3/c11-8-3-1-2-7(6-8)9(13)4-5-12-10(14)15/h1-3,6,9,12-13H,4-5,11H2,(H,14,15)/i5D2
InChIKeyMQNCIIPFPPCGDX-BFWBPSQCSA-N
MW212.25 g/mol
LogP0.96
Rot. Bonds4

About [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid

[3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid (PubChem CID 90894433) has the molecular formula C10H14N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name[3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid
PubChem CID90894433
Molecular FormulaC10H14N2O3
Molecular Weight212.25 g/mol
Exact Mass212.11
IUPAC Name[3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid
SMILES[2H]C([2H])(CC(O)c1cccc(N)c1)NC(=O)O
InChIInChI=1S/C10H14N2O3/c11-8-3-1-2-7(6-8)9(13)4-5-12-10(14)15/h1-3,6,9,12-13H,4-5,11H2,(H,14,15)/i5D2
InChIKeyMQNCIIPFPPCGDX-BFWBPSQCSA-N
XLogP0.96
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminophenyl)-2,2-dideuterio-3-hydroxypropyl]carbamic acid
CID 87344495
4-(3-aminophenyl)-4-hydroxy-N-methylbutanamide
CID 82113079
[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
1,3-bis(3-aminophenyl)propan-1-ol
CID 12932007
1-(3-aminophenyl)-5,5,5-trifluoropentan-1-ol
CID 106695875
3-(3-aminophenyl)-3-hydroxypropanal
CID 102502170
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamic acid
CID 70112963
3-(3-aminophenyl)-1-phenylpropan-1-ol
CID 12932006
methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 62268827
1-(3-aminophenyl)-2-(3,5-dimethylphenyl)ethanol
CID 106695951
2-(3-aminophenyl)pentanoic acid
CID 119088607

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid?
The IUPAC name of [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid (CID 90894433) is [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid.
What is the SMILES notation for [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid?
The canonical SMILES for [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid is [2H]C([2H])(CC(O)c1cccc(N)c1)NC(=O)O.
What is the InChIKey of [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid?
The InChIKey is MQNCIIPFPPCGDX-BFWBPSQCSA-N. The full InChI is InChI=1S/C10H14N2O3/c11-8-3-1-2-7(6-8)9(13)4-5-12-10(14)15/h1-3,6,9,12-13H,4-5,11H2,(H,14,15)/i5D2.
What are the key properties of [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid?
[3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid has a molecular weight of 212.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminophenyl)-1,1-dideuterio-3-hydroxypropyl]carbamic acid is sourced from PubChem (CID 90894433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).