3-[(1R)-1-aminobutyl]-4-nitrophenol

C10H14N2O3 — CID 171206438

IUPAC3-[(1R)-1-aminobutyl]-4-nitrophenol
SMILESCCC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-2-3-9(11)8-6-7(13)4-5-10(8)12(14)15/h4-6,9,13H,2-3,11H2,1H3/t9-/m1/s1
InChIKeyMQKIDSWKSUSWEE-SECBINFHSA-N
MW210.23 g/mol
LogP2.10
Rot. Bonds4

About 3-[(1R)-1-aminobutyl]-4-nitrophenol

3-[(1R)-1-aminobutyl]-4-nitrophenol (PubChem CID 171206438) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-[(1R)-1-aminobutyl]-4-nitrophenol.

Molecular Properties

Compound Name3-[(1R)-1-aminobutyl]-4-nitrophenol
PubChem CID171206438
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-[(1R)-1-aminobutyl]-4-nitrophenol
SMILESCCC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-2-3-9(11)8-6-7(13)4-5-10(8)12(14)15/h4-6,9,13H,2-3,11H2,1H3/t9-/m1/s1
InChIKeyMQKIDSWKSUSWEE-SECBINFHSA-N
XLogP2.10
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.10
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

3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
CID 171226040
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
CID 171258607
3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
CID 171268582
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminobutyl]-4-nitrophenol?
The IUPAC name of 3-[(1R)-1-aminobutyl]-4-nitrophenol (CID 171206438) is 3-[(1R)-1-aminobutyl]-4-nitrophenol.
What is the SMILES notation for 3-[(1R)-1-aminobutyl]-4-nitrophenol?
The canonical SMILES for 3-[(1R)-1-aminobutyl]-4-nitrophenol is CCC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1R)-1-aminobutyl]-4-nitrophenol?
The InChIKey is MQKIDSWKSUSWEE-SECBINFHSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-3-9(11)8-6-7(13)4-5-10(8)12(14)15/h4-6,9,13H,2-3,11H2,1H3/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-aminobutyl]-4-nitrophenol?
3-[(1R)-1-aminobutyl]-4-nitrophenol has a molecular weight of 210.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminobutyl]-4-nitrophenol is sourced from PubChem (CID 171206438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).