N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine

C13H19ClN2O3 — CID 65049187

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1c(Cl)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H19ClN2O3/c1-9(2)12(8-19-3)15-7-10-11(14)5-4-6-13(10)16(17)18/h4-6,9,12,15H,7-8H2,1-3H3
InChIKeyMYQJYZOPKRQTEX-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.01
Rot. Bonds7

About N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine

N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 65049187) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID65049187
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1c(Cl)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H19ClN2O3/c1-9(2)12(8-19-3)15-7-10-11(14)5-4-6-13(10)16(17)18/h4-6,9,12,15H,7-8H2,1-3H3
InChIKeyMYQJYZOPKRQTEX-UHFFFAOYSA-N
XLogP3.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.01
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

N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
CID 113466505
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene
CID 63745496
3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104953060
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 104591411
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine (CID 65049187) is N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine is COCC(NCc1c(Cl)cccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is MYQJYZOPKRQTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-9(2)12(8-19-3)15-7-10-11(14)5-4-6-13(10)16(17)18/h4-6,9,12,15H,7-8H2,1-3H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 286.76 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 65049187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).