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

C16H23N3O2 — CID 79700162

IUPACN-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
SMILESO=[N+]([O-])c1ccccc1CN(CC1CCNCC1)C1CC1
InChIInChI=1S/C16H23N3O2/c20-19(21)16-4-2-1-3-14(16)12-18(15-5-6-15)11-13-7-9-17-10-8-13/h1-4,13,15,17H,5-12H2
InChIKeyXHNFAKFJNHYEOL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds6

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

N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine (PubChem CID 79700162) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
PubChem CID79700162
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
SMILESO=[N+]([O-])c1ccccc1CN(CC1CCNCC1)C1CC1
InChIInChI=1S/C16H23N3O2/c20-19(21)16-4-2-1-3-14(16)12-18(15-5-6-15)11-13-7-9-17-10-8-13/h1-4,13,15,17H,5-12H2
InChIKeyXHNFAKFJNHYEOL-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'}

Analyze N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(piperidin-4-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 119930125
N-ethyl-N-[(2-nitrophenyl)methyl]piperidin-3-amine
CID 55247967
N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499
N-(1-benzofuran-3-ylmethyl)-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 80702786
4-[(2-nitrophenyl)methoxy]piperidine
CID 43346289
2-[cyclopropyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 55147193
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
CID 64522633
N-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 119930115
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
N-methyl-3-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine;hydrochloride
CID 71642416
N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
CID 63297855

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine (CID 79700162) is N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine is O=[N+]([O-])c1ccccc1CN(CC1CCNCC1)C1CC1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine?
The InChIKey is XHNFAKFJNHYEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-19(21)16-4-2-1-3-14(16)12-18(15-5-6-15)11-13-7-9-17-10-8-13/h1-4,13,15,17H,5-12H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine?
N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)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-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine is sourced from PubChem (CID 79700162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).