(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol

C12H18N2O3 — CID 104980376

IUPAC(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-3-11(8-15)13-9(2)10-5-4-6-12(7-10)14(16)17/h4-7,9,11,13,15H,3,8H2,1-2H3/t9?,11-/m0/s1
InChIKeyVQNBKJNGZYFVNN-UMJHXOGRSA-N
MW238.29 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol

(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol (PubChem CID 104980376) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
PubChem CID104980376
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-3-11(8-15)13-9(2)10-5-4-6-12(7-10)14(16)17/h4-7,9,11,13,15H,3,8H2,1-2H3/t9?,11-/m0/s1
InChIKeyVQNBKJNGZYFVNN-UMJHXOGRSA-N
XLogP2.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methylsulfanyl-N-[1-(3-nitrophenyl)ethyl]butan-2-amine
CID 113350913
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
3-ethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 63842993
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
CID 103922644
(2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butan-1-ol
CID 28724284
1-(furan-2-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62632904
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol?
The IUPAC name of (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol (CID 104980376) is (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol is CC[C@@H](CO)NC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol?
The InChIKey is VQNBKJNGZYFVNN-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-11(8-15)13-9(2)10-5-4-6-12(7-10)14(16)17/h4-7,9,11,13,15H,3,8H2,1-2H3/t9?,11-/m0/s1.
What are the key properties of (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol?
(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 104980376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).