2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide

C13H19N3O3 — CID 65227283

IUPAC2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide
SMILESCCC(CN)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-3-11(8-14)13(17)15(2)9-10-5-4-6-12(7-10)16(18)19/h4-7,11H,3,8-9,14H2,1-2H3
InChIKeyAGHADTJYAQUXOE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.54
Rot. Bonds6

About 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide

2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide (PubChem CID 65227283) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide
PubChem CID65227283
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide
SMILESCCC(CN)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-3-11(8-14)13(17)15(2)9-10-5-4-6-12(7-10)16(18)19/h4-7,11H,3,8-9,14H2,1-2H3
InChIKeyAGHADTJYAQUXOE-UHFFFAOYSA-N
XLogP1.54
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.54
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

2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]-2-thiophen-2-ylacetamide
CID 115286632
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041
2-(aminomethyl)-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylbutanamide
CID 115187012
2-(aminomethyl)-N-[(3-hydroxyphenyl)methyl]-N,4,4-trimethylpentanamide
CID 107471648
4-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopent-2-ene-1-carboxamide
CID 79210965
N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 47027180
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide?
The IUPAC name of 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide (CID 65227283) is 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide is CCC(CN)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide?
The InChIKey is AGHADTJYAQUXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-11(8-14)13(17)15(2)9-10-5-4-6-12(7-10)16(18)19/h4-7,11H,3,8-9,14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide?
2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide has a molecular weight of 265.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 65227283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).