N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

C14H19BrN2O3 — CID 103859182

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NCc2cc(Br)ccc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C14H19BrN2O3/c1-14(2)12(7-13(14)20-3)16-8-9-6-10(15)4-5-11(9)17(18)19/h4-6,12-13,16H,7-8H2,1-3H3
InChIKeyUNEHOYPZDBJUSA-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.26
Rot. Bonds5

About N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (PubChem CID 103859182) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
PubChem CID103859182
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NCc2cc(Br)ccc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C14H19BrN2O3/c1-14(2)12(7-13(14)20-3)16-8-9-6-10(15)4-5-11(9)17(18)19/h4-6,12-13,16H,7-8H2,1-3H3
InChIKeyUNEHOYPZDBJUSA-UHFFFAOYSA-N
XLogP3.26
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.26
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

3-methoxy-2,2-dimethyl-N-[(2-nitrophenyl)methyl]cyclobutan-1-amine
CID 103743244
3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine
CID 113253068
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103859113
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 113352179
N-[(5-bromo-2-nitrophenyl)methyl]cyclopropanesulfonamide
CID 169221110
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103743234
1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
CID 103859198
N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
CID 103933774

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (CID 103859182) is N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine is COC1CC(NCc2cc(Br)ccc2[N+](=O)[O-])C1(C)C.
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The InChIKey is UNEHOYPZDBJUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-14(2)12(7-13(14)20-3)16-8-9-6-10(15)4-5-11(9)17(18)19/h4-6,12-13,16H,7-8H2,1-3H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine has a molecular weight of 343.22 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 103859182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).