3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride

C12H19ClN2O3 — CID 171206473

IUPAC3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
SMILESCC(C)CC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-8(2)3-5-11(13)10-7-9(15)4-6-12(10)14(16)17;/h4,6-8,11,15H,3,5,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyCITIQLJCXYGDAE-RFVHGSKJSA-N
MW274.75 g/mol
LogP3.16
Rot. Bonds5

About 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride

3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride (PubChem CID 171206473) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
PubChem CID171206473
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
SMILESCC(C)CC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-8(2)3-5-11(13)10-7-9(15)4-6-12(10)14(16)17;/h4,6-8,11,15H,3,5,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyCITIQLJCXYGDAE-RFVHGSKJSA-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

3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
CID 171226040
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
CID 171225670
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride (CID 171206473) is 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride is CC(C)CC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride?
The InChIKey is CITIQLJCXYGDAE-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18N2O3.ClH/c1-8(2)3-5-11(13)10-7-9(15)4-6-12(10)14(16)17;/h4,6-8,11,15H,3,5,13H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride?
3-[(1R)-1-amino-4-methylpentyl]-4-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 3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171206473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).