N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine

C13H13BrN4O2 — CID 81090772

IUPACN-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
SMILESNCc1ccc(CNc2ncc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C13H13BrN4O2/c14-12-5-11(18(19)20)8-17-13(12)16-7-10-3-1-9(6-15)2-4-10/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyNYMLMWWKPRCAFT-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.82
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine

N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine (PubChem CID 81090772) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
PubChem CID81090772
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
SMILESNCc1ccc(CNc2ncc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C13H13BrN4O2/c14-12-5-11(18(19)20)8-17-13(12)16-7-10-3-1-9(6-15)2-4-10/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyNYMLMWWKPRCAFT-UHFFFAOYSA-N
XLogP2.82
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 79535255
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534428
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
2-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine (CID 81090772) is N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine is NCc1ccc(CNc2ncc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
The InChIKey is NYMLMWWKPRCAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-12-5-11(18(19)20)8-17-13(12)16-7-10-3-1-9(6-15)2-4-10/h1-5,8H,6-7,15H2,(H,16,17).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine has a molecular weight of 337.18 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine is sourced from PubChem (CID 81090772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).