N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine

C16H23N3O2 — CID 63847912

IUPACN-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccccc1CN1CCC(CNC2CC2)CC1
InChIInChI=1S/C16H23N3O2/c20-19(21)16-4-2-1-3-14(16)12-18-9-7-13(8-10-18)11-17-15-5-6-15/h1-4,13,15,17H,5-12H2
InChIKeyMIMRBBCWPAACMY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds6

About N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine

N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine (PubChem CID 63847912) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
PubChem CID63847912
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccccc1CN1CCC(CNC2CC2)CC1
InChIInChI=1S/C16H23N3O2/c20-19(21)16-4-2-1-3-14(16)12-18-9-7-13(8-10-18)11-17-15-5-6-15/h1-4,13,15,17H,5-12H2
InChIKeyMIMRBBCWPAACMY-UHFFFAOYSA-N
XLogP2.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
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

1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 55090709
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
N-cyclopropyl-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]propanamide
CID 43043050
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine (CID 63847912) is N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine is O=[N+]([O-])c1ccccc1CN1CCC(CNC2CC2)CC1.
What is the InChIKey of N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
The InChIKey is MIMRBBCWPAACMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-19(21)16-4-2-1-3-14(16)12-18-9-7-13(8-10-18)11-17-15-5-6-15/h1-4,13,15,17H,5-12H2.
What are the key properties of N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine has a molecular weight of 289.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 63847912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).