N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine

C15H22BrN3O2 — CID 106615907

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])cc1Br)CC1CCCN1
InChIInChI=1S/C15H22BrN3O2/c1-2-8-18(11-13-4-3-7-17-13)10-12-5-6-14(19(20)21)9-15(12)16/h5-6,9,13,17H,2-4,7-8,10-11H2,1H3
InChIKeyHCOVQYNKSYQTKB-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.32
Rot. Bonds7

About N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine

N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine (PubChem CID 106615907) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
PubChem CID106615907
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])cc1Br)CC1CCCN1
InChIInChI=1S/C15H22BrN3O2/c1-2-8-18(11-13-4-3-7-17-13)10-12-5-6-14(19(20)21)9-15(12)16/h5-6,9,13,17H,2-4,7-8,10-11H2,1H3
InChIKeyHCOVQYNKSYQTKB-UHFFFAOYSA-N
XLogP3.32
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.32
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-[(2-bromo-4-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615968
N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615844
4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 107739200
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
N-[(2,4-dichlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603805
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
N-[(3-bromo-4-chlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603964
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
4-fluoro-2-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106636161

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine (CID 106615907) is N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine is CCCN(Cc1ccc([N+](=O)[O-])cc1Br)CC1CCCN1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
The InChIKey is HCOVQYNKSYQTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-8-18(11-13-4-3-7-17-13)10-12-5-6-14(19(20)21)9-15(12)16/h5-6,9,13,17H,2-4,7-8,10-11H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine has a molecular weight of 356.26 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 106615907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).