3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride

C12H17ClN2O4 — CID 171241780

IUPAC3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C12H16N2O4.ClH/c13-12(8-3-5-18-6-4-8)10-7-9(15)1-2-11(10)14(16)17;/h1-2,7-8,12,15H,3-6,13H2;1H/t12-;/m0./s1
InChIKeyKWNBPXADCTVWRB-YDALLXLXSA-N
MW288.73 g/mol
LogP2.15
Rot. Bonds3

About 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride

3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride (PubChem CID 171241780) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
PubChem CID171241780
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C12H16N2O4.ClH/c13-12(8-3-5-18-6-4-8)10-7-9(15)1-2-11(10)14(16)17;/h1-2,7-8,12,15H,3-6,13H2;1H/t12-;/m0./s1
InChIKeyKWNBPXADCTVWRB-YDALLXLXSA-N
XLogP2.15
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258604
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171246405
(R)-cyclopropyl-(2-nitrophenyl)methanamine;hydrochloride
CID 171198305
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
4-[(R)-amino(oxan-4-yl)methyl]phenol
CID 131289814
(R)-(5-nitrofuran-2-yl)-(oxan-4-yl)methanamine
CID 131293376
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride (CID 171241780) is 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride is Cl.N[C@H](c1cc(O)ccc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride?
The InChIKey is KWNBPXADCTVWRB-YDALLXLXSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c13-12(8-3-5-18-6-4-8)10-7-9(15)1-2-11(10)14(16)17;/h1-2,7-8,12,15H,3-6,13H2;1H/t12-;/m0./s1.
What are the key properties of 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride?
3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171241780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).