N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine

C16H15ClN2O2 — CID 66160692

IUPACN-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2ccc(Cl)cc2CNC2CC2)c1
InChIInChI=1S/C16H15ClN2O2/c17-13-4-7-16(12(8-13)10-18-14-5-6-14)11-2-1-3-15(9-11)19(20)21/h1-4,7-9,14,18H,5-6,10H2
InChIKeyQBNUMDUVPSLLCQ-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.17
Rot. Bonds5

About N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine

N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine (PubChem CID 66160692) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine
PubChem CID66160692
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC NameN-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2ccc(Cl)cc2CNC2CC2)c1
InChIInChI=1S/C16H15ClN2O2/c17-13-4-7-16(12(8-13)10-18-14-5-6-14)11-2-1-3-15(9-11)19(20)21/h1-4,7-9,14,18H,5-6,10H2
InChIKeyQBNUMDUVPSLLCQ-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.17
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

N-[[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 82453445
N-[[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 55065625
N-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]cyclopropanamine
CID 60841957
N-[(5-chloro-2-pyrimidin-5-ylphenyl)methyl]cyclopropanamine
CID 66160891
N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]cyclopropanamine
CID 66158934
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine (CID 66160692) is N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine is O=[N+]([O-])c1cccc(-c2ccc(Cl)cc2CNC2CC2)c1.
What is the InChIKey of N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine?
The InChIKey is QBNUMDUVPSLLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-13-4-7-16(12(8-13)10-18-14-5-6-14)11-2-1-3-15(9-11)19(20)21/h1-4,7-9,14,18H,5-6,10H2.
What are the key properties of N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine?
N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine has a molecular weight of 302.76 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3-nitrophenyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 66160692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).