2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide

C12H16N4O4 — CID 103109428

IUPAC2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
SMILESCc1c(CNC(=O)C(N)CC(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-7-8(3-2-4-10(7)16(19)20)6-15-12(18)9(13)5-11(14)17/h2-4,9H,5-6,13H2,1H3,(H2,14,17)(H,15,18)
InChIKeySTIKYPPAVMRJLL-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.28
Rot. Bonds6

About 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide

2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide (PubChem CID 103109428) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
PubChem CID103109428
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
SMILESCc1c(CNC(=O)C(N)CC(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-7-8(3-2-4-10(7)16(19)20)6-15-12(18)9(13)5-11(14)17/h2-4,9H,5-6,13H2,1H3,(H2,14,17)(H,15,18)
InChIKeySTIKYPPAVMRJLL-UHFFFAOYSA-N
XLogP-0.28
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
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

2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103109301
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide
CID 96913231
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
CID 103112801
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide?
The IUPAC name of 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide (CID 103109428) is 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide.
What is the SMILES notation for 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide?
The canonical SMILES for 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide is Cc1c(CNC(=O)C(N)CC(N)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide?
The InChIKey is STIKYPPAVMRJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7-8(3-2-4-10(7)16(19)20)6-15-12(18)9(13)5-11(14)17/h2-4,9H,5-6,13H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide?
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide has a molecular weight of 280.28 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide is sourced from PubChem (CID 103109428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).