N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine

C16H23N3O2 — CID 106599151

IUPACN-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
SMILESCC(c1ccc([N+](=O)[O-])cc1)N(CC1CCCN1)C1CC1
InChIInChI=1S/C16H23N3O2/c1-12(13-4-6-16(7-5-13)19(20)21)18(15-8-9-15)11-14-3-2-10-17-14/h4-7,12,14-15,17H,2-3,8-11H2,1H3
InChIKeyRDBHUKKRVYVCGK-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.87
Rot. Bonds6

About N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine

N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine (PubChem CID 106599151) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
PubChem CID106599151
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
SMILESCC(c1ccc([N+](=O)[O-])cc1)N(CC1CCCN1)C1CC1
InChIInChI=1S/C16H23N3O2/c1-12(13-4-6-16(7-5-13)19(20)21)18(15-8-9-15)11-14-3-2-10-17-14/h4-7,12,14-15,17H,2-3,8-11H2,1H3
InChIKeyRDBHUKKRVYVCGK-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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

N-ethyl-1-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603598
N-[1-(4-methylphenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106598998
N-methyl-1-(4-nitrophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106623067
N-[1-(3,4-dimethylphenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599141
N-[1-(3,5-difluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599064
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922
N-[2-(4-nitrophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540548
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
2-[1-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]ethyl]-4-methylphenol
CID 106599046

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine (CID 106599151) is N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine is CC(c1ccc([N+](=O)[O-])cc1)N(CC1CCCN1)C1CC1.
What is the InChIKey of N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The InChIKey is RDBHUKKRVYVCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(13-4-6-16(7-5-13)19(20)21)18(15-8-9-15)11-14-3-2-10-17-14/h4-7,12,14-15,17H,2-3,8-11H2,1H3.
What are the key properties of N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine has a molecular weight of 289.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 106599151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).