N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline

C14H21N3O3 — CID 105419017

IUPACN-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCC2(N(C)C)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-16(2)14(7-4-8-14)10-15-11-5-6-12(17(18)19)13(9-11)20-3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyKAKUFKMMYQUNGW-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.50
Rot. Bonds6

About N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline

N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline (PubChem CID 105419017) 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-4-nitroaniline.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
PubChem CID105419017
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCC2(N(C)C)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-16(2)14(7-4-8-14)10-15-11-5-6-12(17(18)19)13(9-11)20-3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyKAKUFKMMYQUNGW-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

N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269116
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
CID 105419101
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline (CID 105419017) is N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline is COc1cc(NCC2(N(C)C)CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline?
The InChIKey is KAKUFKMMYQUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(2)14(7-4-8-14)10-15-11-5-6-12(17(18)19)13(9-11)20-3/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline?
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-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-4-nitroaniline is sourced from PubChem (CID 105419017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).