(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine

C11H16N2O3 — CID 872134

IUPAC(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
SMILESCOC[C@H](C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-9(8-16-2)12-7-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyBVFCWIVZJMNHLS-VIFPVBQESA-N
MW224.26 g/mol
LogP1.72
Rot. Bonds6

About (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine

(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine (PubChem CID 872134) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
PubChem CID872134
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
SMILESCOC[C@H](C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-9(8-16-2)12-7-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyBVFCWIVZJMNHLS-VIFPVBQESA-N
XLogP1.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
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

2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
(2S)-1-methoxy-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 781281
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine bromide
CID 53314010
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine;propane
CID 142218132
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine?
The IUPAC name of (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine (CID 872134) is (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine?
The canonical SMILES for (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine is COC[C@H](C)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine?
The InChIKey is BVFCWIVZJMNHLS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O3/c1-9(8-16-2)12-7-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine?
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine has a molecular weight of 224.26 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine is sourced from PubChem (CID 872134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).