N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline

C14H21N3O2 — CID 105419043

IUPACN-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCC2(N(C)C)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-11-5-6-12(13(9-11)17(18)19)15-10-14(16(2)3)7-4-8-14/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyNUCSUVGPKCNWIX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.80
Rot. Bonds5

About N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline

N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline (PubChem CID 105419043) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
PubChem CID105419043
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCC2(N(C)C)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-11-5-6-12(13(9-11)17(18)19)15-10-14(16(2)3)7-4-8-14/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyNUCSUVGPKCNWIX-UHFFFAOYSA-N
XLogP2.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.80
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

4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline
CID 105418877
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol
CID 133389887
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
CID 105419101
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methylbenzonitrile
CID 83110072
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-hydrazinyl-2-nitroaniline
CID 83118794
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
N,N-dimethyl-1-[[(2-methyl-3-nitrophenyl)methylamino]methyl]cyclopentan-1-amine
CID 83113145

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline (CID 105419043) is N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline is Cc1ccc(NCC2(N(C)C)CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline?
The InChIKey is NUCSUVGPKCNWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-5-6-12(13(9-11)17(18)19)15-10-14(16(2)3)7-4-8-14/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline?
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 105419043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).