1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

C13H18BrN3O2 — CID 115558603

IUPAC1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18BrN3O2/c1-15-8-11-3-2-6-16(11)9-10-4-5-12(14)13(7-10)17(18)19/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyLDSCRHLTEKHJFO-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.54
Rot. Bonds5

About 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 115558603) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID115558603
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18BrN3O2/c1-15-8-11-3-2-6-16(11)9-10-4-5-12(14)13(7-10)17(18)19/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyLDSCRHLTEKHJFO-UHFFFAOYSA-N
XLogP2.54
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.54
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

1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 113335252
1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928451
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
1-[1-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842701
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
N-methyl-1-[1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]pyrrolidin-2-yl]methanamine
CID 115316039

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 115558603) is 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is CNCC1CCCN1Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is LDSCRHLTEKHJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-15-8-11-3-2-6-16(11)9-10-4-5-12(14)13(7-10)17(18)19/h4-5,7,11,15H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 328.21 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 115558603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).