(1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine

C17H18N2O2 — CID 145994230

IUPAC(1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine
SMILESC[C@H]1[C@@H]([C@H]1NCC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3
InChIInChI=1S/C17H18N2O2/c1-12-16(14-7-3-2-4-8-14)17(12)18-11-13-6-5-9-15(10-13)19(20)21/h2-10,12,16-18H,11H2,1H3/t12-,16+,17-/m0/s1
InChIKeyJDFNSLYOKGZACB-VUCTXSBTSA-N
MW282.34 g/mol
LogP3.50
Rot. Bonds4

About (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine

(1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine (PubChem CID 145994230) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine.

Molecular Properties

Compound Name(1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine
PubChem CID145994230
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine
SMILESC[C@H]1[C@@H]([C@H]1NCC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3
InChIInChI=1S/C17H18N2O2/c1-12-16(14-7-3-2-4-8-14)17(12)18-11-13-6-5-9-15(10-13)19(20)21/h2-10,12,16-18H,11H2,1H3/t12-,16+,17-/m0/s1
InChIKeyJDFNSLYOKGZACB-VUCTXSBTSA-N
XLogP3.50
TPSA57.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity362

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine?
The IUPAC name of (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine (CID 145994230) is (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine.
What is the SMILES notation for (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine?
The canonical SMILES for (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine is C[C@H]1[C@@H]([C@H]1NCC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3.
What is the InChIKey of (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine?
The InChIKey is JDFNSLYOKGZACB-VUCTXSBTSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-16(14-7-3-2-4-8-14)17(12)18-11-13-6-5-9-15(10-13)19(20)21/h2-10,12,16-18H,11H2,1H3/t12-,16+,17-/m0/s1.
What are the key properties of (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine?
(1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine has a molecular weight of 282.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine is sourced from PubChem (CID 145994230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).