N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

C14H21N3O2 — CID 28658227

IUPACN-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESO=[N+]([O-])c1ccccc1CNCCCN1CCCC1
InChIInChI=1S/C14H21N3O2/c18-17(19)14-7-2-1-6-13(14)12-15-8-5-11-16-9-3-4-10-16/h1-2,6-7,15H,3-5,8-12H2
InChIKeyGXDICZMJMDZXCQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.17
Rot. Bonds7

About N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 28658227) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID28658227
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESO=[N+]([O-])c1ccccc1CNCCCN1CCCC1
InChIInChI=1S/C14H21N3O2/c18-17(19)14-7-2-1-6-13(14)12-15-8-5-11-16-9-3-4-10-16/h1-2,6-7,15H,3-5,8-12H2
InChIKeyGXDICZMJMDZXCQ-UHFFFAOYSA-N
XLogP2.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
CID 95567475
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 28658227) is N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is O=[N+]([O-])c1ccccc1CNCCCN1CCCC1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is GXDICZMJMDZXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c18-17(19)14-7-2-1-6-13(14)12-15-8-5-11-16-9-3-4-10-16/h1-2,6-7,15H,3-5,8-12H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 263.34 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 28658227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).