N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride

C14H22ClN3O2 — CID 119921376

IUPACN-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
SMILESCCCN(Cc1cccc([N+](=O)[O-])c1)C1CCNC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-2-8-16(14-6-7-15-10-14)11-12-4-3-5-13(9-12)17(18)19;/h3-5,9,14-15H,2,6-8,10-11H2,1H3;1H
InChIKeyUGQXPCROKIIHFT-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.59
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride

N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride (PubChem CID 119921376) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
PubChem CID119921376
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC NameN-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
SMILESCCCN(Cc1cccc([N+](=O)[O-])c1)C1CCNC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-2-8-16(14-6-7-15-10-14)11-12-4-3-5-13(9-12)17(18)19;/h3-5,9,14-15H,2,6-8,10-11H2,1H3;1H
InChIKeyUGQXPCROKIIHFT-UHFFFAOYSA-N
XLogP2.59
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.59
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-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
N-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118
N-benzyl-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921759
3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63301041
3-(3-nitrophenyl)-N-piperidin-4-yl-N-propylpropanamide
CID 119823365
N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine
CID 103351310
N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine
CID 63301113
N-[(3-propoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300619
N-[(3,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921462
N-[(3,4-dibromophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 113499913
4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol
CID 55204580

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride (CID 119921376) is N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride is CCCN(Cc1cccc([N+](=O)[O-])c1)C1CCNC1.Cl.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
The InChIKey is UGQXPCROKIIHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-2-8-16(14-6-7-15-10-14)11-12-4-3-5-13(9-12)17(18)19;/h3-5,9,14-15H,2,6-8,10-11H2,1H3;1H.
What are the key properties of N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119921376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).