2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine

C12H18N2O2 — CID 146294091

IUPAC2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine
SMILESC[C@@H](NCC(C)(C)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H18N2O2/c1-10(11-7-5-4-6-8-11)13-9-12(2,3)14(15)16/h4-8,10,13H,9H2,1-3H3/t10-/m1/s1
InChIKeyXRSFWPUBHAJOBN-SNVBAGLBSA-N
MW222.29 g/mol
LogP2.39
Rot. Bonds5

About 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine

2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine (PubChem CID 146294091) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine
PubChem CID146294091
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine
SMILESC[C@@H](NCC(C)(C)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H18N2O2/c1-10(11-7-5-4-6-8-11)13-9-12(2,3)14(15)16/h4-8,10,13H,9H2,1-3H3/t10-/m1/s1
InChIKeyXRSFWPUBHAJOBN-SNVBAGLBSA-N
XLogP2.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63868258
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
2,2-dimethyl-3-(1-phenylethylamino)propanamide
CID 115667918
2-(4-methylsulfonylphenyl)-1-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 75517353
2,2-dimethyl-1-phenyl-N'-[(1R)-1-phenylethyl]propane-1,3-diamine
CID 59975349
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
2-methyl-4-[[(1S)-1-phenylethyl]amino]butan-2-ol
CID 10889092
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
CID 79551875
1-[1-(4-fluorophenyl)ethylamino]-2-phenylpropan-2-ol
CID 62374837

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine?
The IUPAC name of 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine (CID 146294091) is 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine?
The canonical SMILES for 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine is C[C@@H](NCC(C)(C)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine?
The InChIKey is XRSFWPUBHAJOBN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10(11-7-5-4-6-8-11)13-9-12(2,3)14(15)16/h4-8,10,13H,9H2,1-3H3/t10-/m1/s1.
What are the key properties of 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine?
2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 146294091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).