2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol

C16H18N2O3 — CID 43509086

IUPAC2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol
SMILESCc1c(CNCC(O)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-12-14(8-5-9-15(12)18(20)21)10-17-11-16(19)13-6-3-2-4-7-13/h2-9,16-17,19H,10-11H2,1H3
InChIKeyXHGIOABACVAGNX-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.73
Rot. Bonds6

About 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol

2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol (PubChem CID 43509086) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol
PubChem CID43509086
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol
SMILESCc1c(CNCC(O)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-12-14(8-5-9-15(12)18(20)21)10-17-11-16(19)13-6-3-2-4-7-13/h2-9,16-17,19H,10-11H2,1H3
InChIKeyXHGIOABACVAGNX-UHFFFAOYSA-N
XLogP2.73
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.73
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

1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol
CID 114093427
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
CID 99701429
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol (CID 43509086) is 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol is Cc1c(CNCC(O)c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol?
The InChIKey is XHGIOABACVAGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-14(8-5-9-15(12)18(20)21)10-17-11-16(19)13-6-3-2-4-7-13/h2-9,16-17,19H,10-11H2,1H3.
What are the key properties of 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol?
2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol has a molecular weight of 286.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol is sourced from PubChem (CID 43509086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).