4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride

C12H19ClN2O3 — CID 171219495

IUPAC4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
SMILESCC(C)CC[C@H](N)c1ccc(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-8(2)3-5-10(13)9-4-6-12(15)11(7-9)14(16)17;/h4,6-8,10,15H,3,5,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyIFRSBNQANQTGES-PPHPATTJSA-N
MW274.75 g/mol
LogP3.16
Rot. Bonds5

About 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride

4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride (PubChem CID 171219495) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
PubChem CID171219495
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
SMILESCC(C)CC[C@H](N)c1ccc(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-8(2)3-5-10(13)9-4-6-12(15)11(7-9)14(16)17;/h4,6-8,10,15H,3,5,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyIFRSBNQANQTGES-PPHPATTJSA-N
XLogP3.16
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.16
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

4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride (CID 171219495) is 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride is CC(C)CC[C@H](N)c1ccc(O)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride?
The InChIKey is IFRSBNQANQTGES-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18N2O3.ClH/c1-8(2)3-5-10(13)9-4-6-12(15)11(7-9)14(16)17;/h4,6-8,10,15H,3,5,13H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride?
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride has a molecular weight of 274.75 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171219495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).