2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol

C9H14N2O2 — CID 55274535

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol
SMILESNCc1ccc(O)c([C@H](N)CO)c1
InChIInChI=1S/C9H14N2O2/c10-4-6-1-2-9(13)7(3-6)8(11)5-12/h1-3,8,12-13H,4-5,10-11H2/t8-/m1/s1
InChIKeyQSYPEEORBBHUEE-MRVPVSSYSA-N
MW182.22 g/mol
LogP-0.16
Rot. Bonds3

About 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol

2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol (PubChem CID 55274535) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol
PubChem CID55274535
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol
SMILESNCc1ccc(O)c([C@H](N)CO)c1
InChIInChI=1S/C9H14N2O2/c10-4-6-1-2-9(13)7(3-6)8(11)5-12/h1-3,8,12-13H,4-5,10-11H2/t8-/m1/s1
InChIKeyQSYPEEORBBHUEE-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-[(1R)-1-amino-2-hydroxyethyl]-4-benzylphenol
CID 66515522
2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol
CID 55264057
4-(aminomethyl)-2-(difluoromethyl)phenol
CID 84654551
2-[(1S)-1-amino-2-hydroxyethyl]-4-tert-butylphenol
CID 66514668
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
2-[(1S)-1-amino-2-hydroxyethyl]-4-[2-(4-fluorophenyl)ethynyl]phenol
CID 66515962
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515
4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
CID 66516717
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol
CID 66514812

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol (CID 55274535) is 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol is NCc1ccc(O)c([C@H](N)CO)c1.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol?
The InChIKey is QSYPEEORBBHUEE-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-4-6-1-2-9(13)7(3-6)8(11)5-12/h1-3,8,12-13H,4-5,10-11H2/t8-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol?
2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)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-amino-2-hydroxyethyl]-4-(aminomethyl)phenol is sourced from PubChem (CID 55274535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).