N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline

C14H21N3O3 — CID 105419101

IUPACN-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCC2(N(C)C)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-16(2)14(8-5-9-14)10-15-11-6-4-7-12(20-3)13(11)17(18)19/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeyCMXBTFYEBNBWLZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.50
Rot. Bonds6

About N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline

N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline (PubChem CID 105419101) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
PubChem CID105419101
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCC2(N(C)C)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-16(2)14(8-5-9-14)10-15-11-6-4-7-12(20-3)13(11)17(18)19/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeyCMXBTFYEBNBWLZ-UHFFFAOYSA-N
XLogP2.50
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-hydrazinyl-2-nitroaniline
CID 83118794
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
N-[[1-(dimethylamino)cyclopentyl]methyl]-5-nitroquinolin-6-amine
CID 56584812
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline
CID 105418877
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline?
The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline (CID 105419101) is N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline.
What is the SMILES notation for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline?
The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline is COc1cccc(NCC2(N(C)C)CCC2)c1[N+](=O)[O-].
What is the InChIKey of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline?
The InChIKey is CMXBTFYEBNBWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(2)14(8-5-9-14)10-15-11-6-4-7-12(20-3)13(11)17(18)19/h4,6-7,15H,5,8-10H2,1-3H3.
What are the key properties of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline?
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline is sourced from PubChem (CID 105419101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).