4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide

C14H20N4O3 — CID 103354037

IUPAC4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(NCC2(N)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-17(2)13(19)10-4-5-11(12(8-10)18(20)21)16-9-14(15)6-3-7-14/h4-5,8,16H,3,6-7,9,15H2,1-2H3
InChIKeyJTHCNNKQXHEXSP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.59
Rot. Bonds5

About 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide

4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide (PubChem CID 103354037) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
PubChem CID103354037
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(NCC2(N)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-17(2)13(19)10-4-5-11(12(8-10)18(20)21)16-9-14(15)6-3-7-14/h4-5,8,16H,3,6-7,9,15H2,1-2H3
InChIKeyJTHCNNKQXHEXSP-UHFFFAOYSA-N
XLogP1.59
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.59
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

4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
N,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
4-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-N-methyl-3-nitrobenzamide
CID 133491719

Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide (CID 103354037) is 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide is CN(C)C(=O)c1ccc(NCC2(N)CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is JTHCNNKQXHEXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17(2)13(19)10-4-5-11(12(8-10)18(20)21)16-9-14(15)6-3-7-14/h4-5,8,16H,3,6-7,9,15H2,1-2H3.
What are the key properties of 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide?
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 103354037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).