2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide

C12H16BrN3O3 — CID 82864613

IUPAC2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
SMILESCCCC(CN)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H16BrN3O3/c1-2-3-8(7-14)12(17)15-9-4-5-11(16(18)19)10(13)6-9/h4-6,8H,2-3,7,14H2,1H3,(H,15,17)
InChIKeyQXYNXWQHRHNVAO-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.67
Rot. Bonds6

About 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide

2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide (PubChem CID 82864613) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
PubChem CID82864613
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
SMILESCCCC(CN)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H16BrN3O3/c1-2-3-8(7-14)12(17)15-9-4-5-11(16(18)19)10(13)6-9/h4-6,8H,2-3,7,14H2,1H3,(H,15,17)
InChIKeyQXYNXWQHRHNVAO-UHFFFAOYSA-N
XLogP2.67
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.67
H-Bond Donors ≤ 52
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

(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
2-(aminomethyl)-N-(4-methyl-2-nitrophenyl)pentanamide
CID 65225301
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide
CID 82864686
2-(aminomethyl)-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 65225157
2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide
CID 82864395
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
3-amino-N-(3-bromo-4-nitrophenyl)-4,4-dimethylpentanamide
CID 82864988
2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide
CID 2931731

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide?
The IUPAC name of 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide (CID 82864613) is 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide?
The canonical SMILES for 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide is CCCC(CN)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide?
The InChIKey is QXYNXWQHRHNVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-3-8(7-14)12(17)15-9-4-5-11(16(18)19)10(13)6-9/h4-6,8H,2-3,7,14H2,1H3,(H,15,17).
What are the key properties of 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide?
2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide has a molecular weight of 330.18 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide is sourced from PubChem (CID 82864613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).