3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride

C11H15ClN2O3 — CID 171206456

IUPAC3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)ccc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C11H14N2O3.ClH/c12-11(7-2-1-3-7)9-6-8(14)4-5-10(9)13(15)16;/h4-7,11,14H,1-3,12H2;1H/t11-;/m1./s1
InChIKeyBSXZNFFESRARGT-RFVHGSKJSA-N
MW258.70 g/mol
LogP2.52
Rot. Bonds3

About 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride

3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride (PubChem CID 171206456) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
PubChem CID171206456
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)ccc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C11H14N2O3.ClH/c12-11(7-2-1-3-7)9-6-8(14)4-5-10(9)13(15)16;/h4-7,11,14H,1-3,12H2;1H/t11-;/m1./s1
InChIKeyBSXZNFFESRARGT-RFVHGSKJSA-N
XLogP2.52
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.52
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-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
CID 171241780
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
(R)-cyclobutyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171206077
(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171262875
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629
(R)-cyclopropyl-(2-nitrophenyl)methanamine;hydrochloride
CID 171198305
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171255305
(R)-cyclohexyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171213468

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride (CID 171206456) is 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride is Cl.N[C@@H](c1cc(O)ccc1[N+](=O)[O-])C1CCC1.
What is the InChIKey of 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride?
The InChIKey is BSXZNFFESRARGT-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H14N2O3.ClH/c12-11(7-2-1-3-7)9-6-8(14)4-5-10(9)13(15)16;/h4-7,11,14H,1-3,12H2;1H/t11-;/m1./s1.
What are the key properties of 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride?
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride has a molecular weight of 258.70 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171206456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).