2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol

C9H14N2O2 — CID 55264057

IUPAC2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol
SMILESNC[C@@H](N)c1cc(CO)ccc1O
InChIInChI=1S/C9H14N2O2/c10-4-8(11)7-3-6(5-12)1-2-9(7)13/h1-3,8,12-13H,4-5,10-11H2/t8-/m1/s1
InChIKeyWBIAZGIVJUJDTI-MRVPVSSYSA-N
MW182.22 g/mol
LogP-0.16
Rot. Bonds3

About 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol

2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol (PubChem CID 55264057) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol
PubChem CID55264057
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol
SMILESNC[C@@H](N)c1cc(CO)ccc1O
InChIInChI=1S/C9H14N2O2/c10-4-8(11)7-3-6(5-12)1-2-9(7)13/h1-3,8,12-13H,4-5,10-11H2/t8-/m1/s1
InChIKeyWBIAZGIVJUJDTI-MRVPVSSYSA-N
XLogP-0.16
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol
CID 55274535
4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
CID 66516717
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
2-[(1R)-1-amino-2-hydroxyethyl]-4-benzylphenol
CID 66515522
[3-[(1R)-1,2-diaminoethyl]phenyl]methanol
CID 66516208
2-amino-4-(hydroxymethyl)phenol
CID 12000270
2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171214015
5-(hydroxymethyl)-2-propan-2-ylphenol
CID 14002478
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
[3-[(1S)-1-aminopropyl]-4-methylphenyl]methanol
CID 130674225
2-(1-aminopropan-2-yl)-4-(fluoromethyl)phenol
CID 84659168
4-(aminomethyl)-2-(difluoromethyl)phenol
CID 84654551

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol (CID 55264057) is 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol is NC[C@@H](N)c1cc(CO)ccc1O.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol?
The InChIKey is WBIAZGIVJUJDTI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-4-8(11)7-3-6(5-12)1-2-9(7)13/h1-3,8,12-13H,4-5,10-11H2/t8-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol?
2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol has a molecular weight of 182.22 g/mol, XLogP of -0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol is sourced from PubChem (CID 55264057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).