2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide

C14H22N4O3 — CID 107351216

IUPAC2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H22N4O3/c1-4-8-17(10-13(19)16(2)3)9-11-6-5-7-12(14(11)15)18(20)21/h5-7H,4,8-10,15H2,1-3H3
InChIKeyNXRVFSGFIUQEBU-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.48
Rot. Bonds7

About 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide

2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide (PubChem CID 107351216) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
PubChem CID107351216
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H22N4O3/c1-4-8-17(10-13(19)16(2)3)9-11-6-5-7-12(14(11)15)18(20)21/h5-7H,4,8-10,15H2,1-3H3
InChIKeyNXRVFSGFIUQEBU-UHFFFAOYSA-N
XLogP1.48
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 107351087
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928
2-[ethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]-N,N-dimethylacetamide
CID 107352930
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
2-[(2-hydroxy-3-methylphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 112553556
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[[ethyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351465
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide (CID 107351216) is 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide?
The InChIKey is NXRVFSGFIUQEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-8-17(10-13(19)16(2)3)9-11-6-5-7-12(14(11)15)18(20)21/h5-7H,4,8-10,15H2,1-3H3.
What are the key properties of 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide?
2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide has a molecular weight of 294.36 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 107351216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).